N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

C30H33N5O2 — CID 135331297

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C30H33N5O2/c1-21-10-11-24(15-29(21)37-28-8-4-3-5-9-28)30(36)33-26-13-23(18-34-12-6-7-25(31)19-34)14-27(16-26)35-17-22(2)32-20-35/h3-5,8-11,13-17,20,25H,6-7,12,18-19,31H2,1-2H3,(H,33,36)/t25-/m0/s1
InChIKeySUNSLACFIOGRFF-VWLOTQADSA-N
MW495.63 g/mol
LogP5.46
Rot. Bonds7

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 135331297) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
PubChem CID135331297
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
InChIInChI=1S/C30H33N5O2/c1-21-10-11-24(15-29(21)37-28-8-4-3-5-9-28)30(36)33-26-13-23(18-34-12-6-7-25(31)19-34)14-27(16-26)35-17-22(2)32-20-35/h3-5,8-11,13-17,20,25H,6-7,12,18-19,31H2,1-2H3,(H,33,36)/t25-/m0/s1
InChIKeySUNSLACFIOGRFF-VWLOTQADSA-N
XLogP5.46
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 135331297) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is SUNSLACFIOGRFF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-21-10-11-24(15-29(21)37-28-8-4-3-5-9-28)30(36)33-26-13-23(18-34-12-6-7-25(31)19-34)14-27(16-26)35-17-22(2)32-20-35/h3-5,8-11,13-17,20,25H,6-7,12,18-19,31H2,1-2H3,(H,33,36)/t25-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 495.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 135331297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).