N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide

C31H36N4O3 — CID 59558180

IUPACN-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESCOc1ccc(CN2C[C@H]3CCN(c4ccc(NC(=O)c5ccc(COC6CCC6)cc5)cc4)[C@H]3C2)cn1
InChIInChI=1S/C31H36N4O3/c1-37-30-14-7-23(17-32-30)18-34-19-25-15-16-35(29(25)20-34)27-12-10-26(11-13-27)33-31(36)24-8-5-22(6-9-24)21-38-28-3-2-4-28/h5-14,17,25,28-29H,2-4,15-16,18-21H2,1H3,(H,33,36)/t25-,29+/m1/s1
InChIKeyQWRMICQQRWKPAO-IRPSRAIASA-N
MW512.65 g/mol
LogP5.12
Rot. Bonds9

About N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide

N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide (PubChem CID 59558180) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
PubChem CID59558180
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC NameN-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESCOc1ccc(CN2C[C@H]3CCN(c4ccc(NC(=O)c5ccc(COC6CCC6)cc5)cc4)[C@H]3C2)cn1
InChIInChI=1S/C31H36N4O3/c1-37-30-14-7-23(17-32-30)18-34-19-25-15-16-35(29(25)20-34)27-12-10-26(11-13-27)33-31(36)24-8-5-22(6-9-24)21-38-28-3-2-4-28/h5-14,17,25,28-29H,2-4,15-16,18-21H2,1H3,(H,33,36)/t25-,29+/m1/s1
InChIKeyQWRMICQQRWKPAO-IRPSRAIASA-N
XLogP5.12
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide with MolForge

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Related Compounds

N-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558110
N-[4-[(3aR,6aR)-5-(cyclopentylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558119
N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558131
N-[4-[(3aR,6aR)-5-cyclopentyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558187
4-(cyclobutyloxymethyl)-N-(4-hydroxyphenyl)benzamide
CID 143182219
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109
3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134564
3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134565
N-(6-methoxy-3-pyridinyl)-4-[(2-methylmorpholin-4-yl)methyl]benzamide
CID 47027041
N-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclohexylmethoxy)benzamide
CID 59558048
1-cyclopentyl-3-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 95107233
N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 69380498

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The IUPAC name of N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide (CID 59558180) is N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide.
What is the SMILES notation for N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The canonical SMILES for N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide is COc1ccc(CN2C[C@H]3CCN(c4ccc(NC(=O)c5ccc(COC6CCC6)cc5)cc4)[C@H]3C2)cn1.
What is the InChIKey of N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
The InChIKey is QWRMICQQRWKPAO-IRPSRAIASA-N. The full InChI is InChI=1S/C31H36N4O3/c1-37-30-14-7-23(17-32-30)18-34-19-25-15-16-35(29(25)20-34)27-12-10-26(11-13-27)33-31(36)24-8-5-22(6-9-24)21-38-28-3-2-4-28/h5-14,17,25,28-29H,2-4,15-16,18-21H2,1H3,(H,33,36)/t25-,29+/m1/s1.
What are the key properties of N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide?
N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide has a molecular weight of 512.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide is sourced from PubChem (CID 59558180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).