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

C33H42N4O2 — CID 10792233

IUPACN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIInChI=1S/C33H42N4O2/c1-23(2)33(39)37-20-18-36(19-21-37)22-28-30(32(38)34-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)35-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,34,38)/t24-/m0/s1
InChIKeyVVQLVPFUZGSGAS-DEOSSOPVSA-N
MW526.73 g/mol
LogP5.90
Rot. Bonds7

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

N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10792233) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10792233
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESCC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIInChI=1S/C33H42N4O2/c1-23(2)33(39)37-20-18-36(19-21-37)22-28-30(32(38)34-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)35-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,34,38)/t24-/m0/s1
InChIKeyVVQLVPFUZGSGAS-DEOSSOPVSA-N
XLogP5.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (CID 10792233) is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is CC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is VVQLVPFUZGSGAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H42N4O2/c1-23(2)33(39)37-20-18-36(19-21-37)22-28-30(32(38)34-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)35-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,34,38)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 526.73 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10792233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).