N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

C27H31N5O4 — CID 68926516

IUPACN-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESN#Cc1ccc(CNC(=O)CCN2CCC(NC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)cc1
InChIInChI=1S/C27H31N5O4/c28-15-18-1-3-19(4-2-18)16-30-25(35)11-14-32-12-9-20(10-13-32)29-17-24(34)21-5-7-23(33)27-22(21)6-8-26(36)31-27/h1-8,20,24,29,33-34H,9-14,16-17H2,(H,30,35)(H,31,36)/t24-/m1/s1
InChIKeyRRTOXHNCSFJNNE-XMMPIXPASA-N
MW489.58 g/mol
LogP1.90
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide

N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (PubChem CID 68926516) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
PubChem CID68926516
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC NameN-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
SMILESN#Cc1ccc(CNC(=O)CCN2CCC(NC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)cc1
InChIInChI=1S/C27H31N5O4/c28-15-18-1-3-19(4-2-18)16-30-25(35)11-14-32-12-9-20(10-13-32)29-17-24(34)21-5-7-23(33)27-22(21)6-8-26(36)31-27/h1-8,20,24,29,33-34H,9-14,16-17H2,(H,30,35)(H,31,36)/t24-/m1/s1
InChIKeyRRTOXHNCSFJNNE-XMMPIXPASA-N
XLogP1.90
TPSA141.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide (CID 68926516) is N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is N#Cc1ccc(CNC(=O)CCN2CCC(NC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
The InChIKey is RRTOXHNCSFJNNE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N5O4/c28-15-18-1-3-19(4-2-18)16-30-25(35)11-14-32-12-9-20(10-13-32)29-17-24(34)21-5-7-23(33)27-22(21)6-8-26(36)31-27/h1-8,20,24,29,33-34H,9-14,16-17H2,(H,30,35)(H,31,36)/t24-/m1/s1.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide?
N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide has a molecular weight of 489.58 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide is sourced from PubChem (CID 68926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).