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

C37H44N4O2 — CID 135452959

IUPAC7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C37H44N4O2/c1-26(2)35(27-12-6-3-7-13-27)39-37(43)34-31-17-16-30(42)24-33(31)38-36(28-14-8-4-9-15-28)32(34)25-40-22-18-29(19-23-40)41-20-10-5-11-21-41/h3-4,6-9,12-17,24,26,29,35,42H,5,10-11,18-23,25H2,1-2H3,(H,39,43)/t35-/m0/s1
InChIKeyLNLRTCHOFHKJKW-DHUJRADRSA-N
MW576.79 g/mol
LogP7.18
Rot. Bonds8

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

7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (PubChem CID 135452959) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
PubChem CID135452959
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Name7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C37H44N4O2/c1-26(2)35(27-12-6-3-7-13-27)39-37(43)34-31-17-16-30(42)24-33(31)38-36(28-14-8-4-9-15-28)32(34)25-40-22-18-29(19-23-40)41-20-10-5-11-21-41/h3-4,6-9,12-17,24,26,29,35,42H,5,10-11,18-23,25H2,1-2H3,(H,39,43)/t35-/m0/s1
InChIKeyLNLRTCHOFHKJKW-DHUJRADRSA-N
XLogP7.18
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide (CID 135452959) is 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is CC(C)[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2cc(O)ccc12)c1ccccc1.
What is the InChIKey of 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
The InChIKey is LNLRTCHOFHKJKW-DHUJRADRSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-26(2)35(27-12-6-3-7-13-27)39-37(43)34-31-17-16-30(42)24-33(31)38-36(28-14-8-4-9-15-28)32(34)25-40-22-18-29(19-23-40)41-20-10-5-11-21-41/h3-4,6-9,12-17,24,26,29,35,42H,5,10-11,18-23,25H2,1-2H3,(H,39,43)/t35-/m0/s1.
What are the key properties of 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide?
7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide has a molecular weight of 576.79 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[(1S)-2-methyl-1-phenylpropyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 135452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).