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

C36H48N6O2 — CID 91325227

IUPACN-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCCN3CCNCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C36H48N6O2/c1-27(28-11-4-2-5-12-28)38-36(44)34-30-15-8-9-16-32(30)39-35(29-13-6-3-7-14-29)31(34)25-41-23-24-42(33(43)26-41)20-10-19-40-21-17-37-18-22-40/h3,6-9,13-16,27-28,37H,2,4-5,10-12,17-26H2,1H3,(H,38,44)/t27-/m0/s1
InChIKeyYXWJJYVLCUIKAA-MHZLTWQESA-N
MW596.82 g/mol
LogP4.54
Rot. Bonds10

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

N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 91325227) has the molecular formula C36H48N6O2 and a molecular weight of 596.82 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID91325227
Molecular FormulaC36H48N6O2
Molecular Weight596.82 g/mol
Exact Mass596.38
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCCN3CCNCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C36H48N6O2/c1-27(28-11-4-2-5-12-28)38-36(44)34-30-15-8-9-16-32(30)39-35(29-13-6-3-7-14-29)31(34)25-41-23-24-42(33(43)26-41)20-10-19-40-21-17-37-18-22-40/h3,6-9,13-16,27-28,37H,2,4-5,10-12,17-26H2,1H3,(H,38,44)/t27-/m0/s1
InChIKeyYXWJJYVLCUIKAA-MHZLTWQESA-N
XLogP4.54
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.82
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (CID 91325227) is N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(CCCN3CCNCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is YXWJJYVLCUIKAA-MHZLTWQESA-N. The full InChI is InChI=1S/C36H48N6O2/c1-27(28-11-4-2-5-12-28)38-36(44)34-30-15-8-9-16-32(30)39-35(29-13-6-3-7-14-29)31(34)25-41-23-24-42(33(43)26-41)20-10-19-40-21-17-37-18-22-40/h3,6-9,13-16,27-28,37H,2,4-5,10-12,17-26H2,1H3,(H,38,44)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 596.82 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[[3-oxo-4-(3-piperazin-1-ylpropyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 91325227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).