N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide

C35H46N4O2 — CID 135536971

IUPACN-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)C1CCCCC1
InChIInChI=1S/C35H46N4O2/c1-25(26-11-5-2-6-12-26)36-35(41)33-30-16-15-29(40)23-32(30)37-34(27-13-7-3-8-14-27)31(33)24-38-21-17-28(18-22-38)39-19-9-4-10-20-39/h3,7-8,13-16,23,25-26,28,40H,2,4-6,9-12,17-22,24H2,1H3,(H,36,41)/t25-/m0/s1
InChIKeyAFWWVFAVOSRPDP-VWLOTQADSA-N
MW554.78 g/mol
LogP6.76
Rot. Bonds7

About N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (PubChem CID 135536971) has the molecular formula C35H46N4O2 and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
PubChem CID135536971
Molecular FormulaC35H46N4O2
Molecular Weight554.78 g/mol
Exact Mass554.36
IUPAC NameN-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)C1CCCCC1
InChIInChI=1S/C35H46N4O2/c1-25(26-11-5-2-6-12-26)36-35(41)33-30-16-15-29(40)23-32(30)37-34(27-13-7-3-8-14-27)31(33)24-38-21-17-28(18-22-38)39-19-9-4-10-20-39/h3,7-8,13-16,23,25-26,28,40H,2,4-6,9-12,17-22,24H2,1H3,(H,36,41)/t25-/m0/s1
InChIKeyAFWWVFAVOSRPDP-VWLOTQADSA-N
XLogP6.76
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (CID 135536971) is N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The InChIKey is AFWWVFAVOSRPDP-VWLOTQADSA-N. The full InChI is InChI=1S/C35H46N4O2/c1-25(26-11-5-2-6-12-26)36-35(41)33-30-16-15-29(40)23-32(30)37-34(27-13-7-3-8-14-27)31(33)24-38-21-17-28(18-22-38)39-19-9-4-10-20-39/h3,7-8,13-16,23,25-26,28,40H,2,4-6,9-12,17-22,24H2,1H3,(H,36,41)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide has a molecular weight of 554.78 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-7-hydroxy-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 135536971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).