N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

C29H34N4O2 — CID 10227119

IUPACN-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNCC2=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C29H34N4O2/c1-20(21-10-4-2-5-11-21)31-29(35)27-23-14-8-9-15-25(23)32-28(22-12-6-3-7-13-22)24(27)19-33-17-16-30-18-26(33)34/h3,6-9,12-15,20-21,30H,2,4-5,10-11,16-19H2,1H3,(H,31,35)/t20-/m0/s1
InChIKeyDQYRFBCPAJIZCP-FQEVSTJZSA-N
MW470.62 g/mol
LogP4.53
Rot. Bonds6

About N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10227119) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10227119
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCNCC2=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C29H34N4O2/c1-20(21-10-4-2-5-11-21)31-29(35)27-23-14-8-9-15-25(23)32-28(22-12-6-3-7-13-22)24(27)19-33-17-16-30-18-26(33)34/h3,6-9,12-15,20-21,30H,2,4-5,10-11,16-19H2,1H3,(H,31,35)/t20-/m0/s1
InChIKeyDQYRFBCPAJIZCP-FQEVSTJZSA-N
XLogP4.53
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide (CID 10227119) is N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCNCC2=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is DQYRFBCPAJIZCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-20(21-10-4-2-5-11-21)31-29(35)27-23-14-8-9-15-25(23)32-28(22-12-6-3-7-13-22)24(27)19-33-17-16-30-18-26(33)34/h3,6-9,12-15,20-21,30H,2,4-5,10-11,16-19H2,1H3,(H,31,35)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[(2-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10227119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).