N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide

C124H136N18O8 — CID 157454761

IUPACN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
SMILESCN[C@H]1CCCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3cnc(C)c3)c2)C1.CN[C@H]1CCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)C1.Cc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H33N5O2.C31H35N5O2.2C31H34N4O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35;1-22-11-12-25(16-30(22)38-29-9-5-4-6-10-29)31(37)34-27-14-24(19-35-13-7-8-26(20-35)32-3)15-28(17-27)36-18-23(2)33-21-36;1-22-11-14-35(19-22)28-16-24(20-34-13-12-26(21-34)32-3)15-27(18-28)33-31(36)25-10-9-23(2)30(17-25)37-29-7-5-4-6-8-29;1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37);4-6,9-12,14-18,21,26,32H,7-8,13,19-20H2,1-3H3,(H,34,37);4-11,14-19,26,32H,12-13,20-21H2,1-3H3,(H,33,36);3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t25-,29+;2*26-;24-/m0001/s1
InChIKeyBTFMVIIQAVCKNX-ACUKYRKRSA-N
MW2006.57 g/mol
LogP22.90
Rot. Bonds31

About N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide

N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide (PubChem CID 157454761) has the molecular formula C124H136N18O8 and a molecular weight of 2006.57 g/mol. Its IUPAC name is N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
PubChem CID157454761
Molecular FormulaC124H136N18O8
Molecular Weight2006.57 g/mol
Exact Mass2005.08
IUPAC NameN-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide
SMILESCN[C@H]1CCCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3cnc(C)c3)c2)C1.CN[C@H]1CCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)C1.Cc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C31H33N5O2.C31H35N5O2.2C31H34N4O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35;1-22-11-12-25(16-30(22)38-29-9-5-4-6-10-29)31(37)34-27-14-24(19-35-13-7-8-26(20-35)32-3)15-28(17-27)36-18-23(2)33-21-36;1-22-11-14-35(19-22)28-16-24(20-34-13-12-26(21-34)32-3)15-27(18-28)33-31(36)25-10-9-23(2)30(17-25)37-29-7-5-4-6-8-29;1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37);4-6,9-12,14-18,21,26,32H,7-8,13,19-20H2,1-3H3,(H,34,37);4-11,14-19,26,32H,12-13,20-21H2,1-3H3,(H,33,36);3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t25-,29+;2*26-;24-/m0001/s1
InChIKeyBTFMVIIQAVCKNX-ACUKYRKRSA-N
XLogP22.90
TPSA273.89 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002006.57
LogP ≤ 522.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide with MolForge

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide
CID 135331289
Pcsk9-IN-13
CID 135331297
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
CID 135331366
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
CID 135331367
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide
CID 142426920
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-(3-fluorophenoxy)-4-methylbenzamide
CID 154587045
3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 156842298
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[(1-prop-2-enoylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxybenzamide
CID 156842305
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(4-methyl-3-phenoxybenzoyl)amino]phenyl]methyl]piperidin-3-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 163933852
N-[3-[[(3R)-3-(aminomethyl)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
CID 135331284
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[(6-methyl-3-pyridinyl)oxy]benzamide
CID 135331300
N-[3-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
CID 135331301

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide (CID 157454761) is N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide is CN[C@H]1CCCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3cnc(C)c3)c2)C1.CN[C@H]1CCN(Cc2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(-n3ccc(C)c3)c2)C1.Cc1ccn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)c1.Cc1cn(-c2cc(CN3C[C@@H]4CCN[C@@H]4C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
The InChIKey is BTFMVIIQAVCKNX-ACUKYRKRSA-N. The full InChI is InChI=1S/C31H33N5O2.C31H35N5O2.2C31H34N4O2/c1-21-8-9-24(14-30(21)38-28-6-4-3-5-7-28)31(37)34-26-12-23(13-27(15-26)36-16-22(2)33-20-36)17-35-18-25-10-11-32-29(25)19-35;1-22-11-12-25(16-30(22)38-29-9-5-4-6-10-29)31(37)34-27-14-24(19-35-13-7-8-26(20-35)32-3)15-28(17-27)36-18-23(2)33-21-36;1-22-11-14-35(19-22)28-16-24(20-34-13-12-26(21-34)32-3)15-27(18-28)33-31(36)25-10-9-23(2)30(17-25)37-29-7-5-4-6-8-29;1-22-10-13-35(19-22)28-15-25(21-34-12-11-24(18-32)20-34)14-27(17-28)33-31(36)26-9-8-23(2)30(16-26)37-29-6-4-3-5-7-29/h3-9,12-16,20,25,29,32H,10-11,17-19H2,1-2H3,(H,34,37);4-6,9-12,14-18,21,26,32H,7-8,13,19-20H2,1-3H3,(H,34,37);4-11,14-19,26,32H,12-13,20-21H2,1-3H3,(H,33,36);3-10,13-17,19,24H,11-12,18,20-21,32H2,1-2H3,(H,33,36)/t25-,29+;2*26-;24-/m0001/s1.
What are the key properties of N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide?
N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide has a molecular weight of 2006.57 g/mol, XLogP of 22.90, 31 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-phenoxybenzamide;4-methyl-N-[3-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-phenoxybenzamide is sourced from PubChem (CID 157454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).