methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C35H37N5O4 — CID 68967711

IUPACmethyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(C3CCCCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H37N5O4/c1-44-35(43)40(27-17-9-4-10-18-27)37-34(42)32-28-19-11-12-20-30(28)36-33(25-13-5-2-6-14-25)29(32)23-38-21-22-39(31(41)24-38)26-15-7-3-8-16-26/h2,4-6,9-14,17-20,26H,3,7-8,15-16,21-24H2,1H3,(H,37,42)
InChIKeyDZRIIOXJLSOVKL-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.80
Rot. Bonds6

About methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 68967711) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
PubChem CID68967711
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Namemethyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
SMILESCOC(=O)N(NC(=O)c1c(CN2CCN(C3CCCCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H37N5O4/c1-44-35(43)40(27-17-9-4-10-18-27)37-34(42)32-28-19-11-12-20-30(28)36-33(25-13-5-2-6-14-25)29(32)23-38-21-22-39(31(41)24-38)26-15-7-3-8-16-26/h2,4-6,9-14,17-20,26H,3,7-8,15-16,21-24H2,1H3,(H,37,42)
InChIKeyDZRIIOXJLSOVKL-UHFFFAOYSA-N
XLogP5.80
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 68967711) is methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CN2CCN(C3CCCCC3)C(=O)C2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
The InChIKey is DZRIIOXJLSOVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-44-35(43)40(27-17-9-4-10-18-27)37-34(42)32-28-19-11-12-20-30(28)36-33(25-13-5-2-6-14-25)29(32)23-38-21-22-39(31(41)24-38)26-15-7-3-8-16-26/h2,4-6,9-14,17-20,26H,3,7-8,15-16,21-24H2,1H3,(H,37,42).
What are the key properties of methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?
methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 591.71 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 68967711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).