1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

C36H39N5O2 — CID 170552898

IUPAC1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C36H39N5O2/c1-43-29-15-11-26(12-16-29)34-35-31(30-7-3-4-8-32(30)38-35)23-33(39-34)36(42)37-27-13-9-25(10-14-27)24-40-21-17-28(18-22-40)41-19-5-2-6-20-41/h3-4,7-16,23,28,38H,2,5-6,17-22,24H2,1H3,(H,37,42)
InChIKeyYCKASTHQDOEQOI-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.09
Rot. Bonds7

About 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide

1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 170552898) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID170552898
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC Name1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C36H39N5O2/c1-43-29-15-11-26(12-16-29)34-35-31(30-7-3-4-8-32(30)38-35)23-33(39-34)36(42)37-27-13-9-25(10-14-27)24-40-21-17-28(18-22-40)41-19-5-2-6-20-41/h3-4,7-16,23,28,38H,2,5-6,17-22,24H2,1H3,(H,37,42)
InChIKeyYCKASTHQDOEQOI-UHFFFAOYSA-N
XLogP7.09
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 141471155
1-(4-methoxyphenyl)-N-(propan-2-ylideneamino)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57392198
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222
N-[4-(piperidin-1-ylmethyl)phenyl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 46976904
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284727
N-[4-[[4-[[7-methoxy-4-(4-methoxyphenyl)phthalazin-1-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;dihydrochloride
CID 69213082
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 112798004
N-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 176904789
N-[(E)-cyclopentylmethylideneamino]-1-(3-hydroxy-4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57395669
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 108760742
methyl 1-(4-formylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 141454158
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 170552898) is 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is YCKASTHQDOEQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-43-29-15-11-26(12-16-29)34-35-31(30-7-3-4-8-32(30)38-35)23-33(39-34)36(42)37-27-13-9-25(10-14-27)24-40-21-17-28(18-22-40)41-19-5-2-6-20-41/h3-4,7-16,23,28,38H,2,5-6,17-22,24H2,1H3,(H,37,42).
What are the key properties of 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 573.74 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 170552898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).