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

C36H39N5O2 — CID 170552909

IUPAC1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C36H39N5O2/c1-43-29-9-7-8-26(22-29)34-35-31(30-10-3-4-11-32(30)38-35)23-33(39-34)36(42)37-27-14-12-25(13-15-27)24-40-20-16-28(17-21-40)41-18-5-2-6-19-41/h3-4,7-15,22-23,28,38H,2,5-6,16-21,24H2,1H3,(H,37,42)
InChIKeyVSWGFIGWLSBLCS-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.09
Rot. Bonds7

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

1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 170552909) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID170552909
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC Name1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C36H39N5O2/c1-43-29-9-7-8-26(22-29)34-35-31(30-10-3-4-11-32(30)38-35)23-33(39-34)36(42)37-27-14-12-25(13-15-27)24-40-20-16-28(17-21-40)41-18-5-2-6-19-41/h3-4,7-15,22-23,28,38H,2,5-6,16-21,24H2,1H3,(H,37,42)
InChIKeyVSWGFIGWLSBLCS-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 170552909) is 1-(3-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-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide is COc1cccc(-c2nc(C(=O)Nc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)cc3c2[nH]c2ccccc23)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is VSWGFIGWLSBLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c1-43-29-9-7-8-26(22-29)34-35-31(30-10-3-4-11-32(30)38-35)23-33(39-34)36(42)37-27-14-12-25(13-15-27)24-40-20-16-28(17-21-40)41-18-5-2-6-19-41/h3-4,7-15,22-23,28,38H,2,5-6,16-21,24H2,1H3,(H,37,42).
What are the key properties of 1-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(3-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-(3-methoxyphenyl)-N-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 170552909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).