(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide

C35H47ClN6O — CID 142979201

IUPAC(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide
SMILESCc1ccc(CCn2cnc3cc(N/C(=N/C4CCCCC4C4CCCCC4)N4CCN[C@@H](C)C4)ccc3c2=O)c(Cl)c1
InChIInChI=1S/C35H47ClN6O/c1-24-12-13-27(31(36)20-24)16-18-42-23-38-33-21-28(14-15-30(33)34(42)43)39-35(41-19-17-37-25(2)22-41)40-32-11-7-6-10-29(32)26-8-4-3-5-9-26/h12-15,20-21,23,25-26,29,32,37H,3-11,16-19,22H2,1-2H3,(H,39,40)/t25-,29?,32?/m0/s1
InChIKeyVJFQWTUILGKQKU-UBJKWEBDSA-N
MW603.26 g/mol
LogP6.80
Rot. Bonds6

About (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide

(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide (PubChem CID 142979201) has the molecular formula C35H47ClN6O and a molecular weight of 603.26 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide
PubChem CID142979201
Molecular FormulaC35H47ClN6O
Molecular Weight603.26 g/mol
Exact Mass602.35
IUPAC Name(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide
SMILESCc1ccc(CCn2cnc3cc(N/C(=N/C4CCCCC4C4CCCCC4)N4CCN[C@@H](C)C4)ccc3c2=O)c(Cl)c1
InChIInChI=1S/C35H47ClN6O/c1-24-12-13-27(31(36)20-24)16-18-42-23-38-33-21-28(14-15-30(33)34(42)43)39-35(41-19-17-37-25(2)22-41)40-32-11-7-6-10-29(32)26-8-4-3-5-9-26/h12-15,20-21,23,25-26,29,32,37H,3-11,16-19,22H2,1-2H3,(H,39,40)/t25-,29?,32?/m0/s1
InChIKeyVJFQWTUILGKQKU-UBJKWEBDSA-N
XLogP6.80
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.26
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide with MolForge

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Related Compounds

(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide
CID 142979314
(3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
CID 59710173
(3S)-N'-[(1R)-1-cyclohexylethyl]-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-ethenylpiperazine-1-carboximidamide
CID 143055471
(3R,5S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70819649
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174921
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68635721
(3S,5R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 59710284
(3S)-N-[3-[2-(2-fluoro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69211550
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide
CID 70899861
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710183
(3S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide
CID 70899837
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
CID 58730551

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide (CID 142979201) is (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide is Cc1ccc(CCn2cnc3cc(N/C(=N/C4CCCCC4C4CCCCC4)N4CCN[C@@H](C)C4)ccc3c2=O)c(Cl)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide?
The InChIKey is VJFQWTUILGKQKU-UBJKWEBDSA-N. The full InChI is InChI=1S/C35H47ClN6O/c1-24-12-13-27(31(36)20-24)16-18-42-23-38-33-21-28(14-15-30(33)34(42)43)39-35(41-19-17-37-25(2)22-41)40-32-11-7-6-10-29(32)26-8-4-3-5-9-26/h12-15,20-21,23,25-26,29,32,37H,3-11,16-19,22H2,1-2H3,(H,39,40)/t25-,29?,32?/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide?
(3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide has a molecular weight of 603.26 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-chloro-4-methylphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2-cyclohexylcyclohexyl)-3-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 142979201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).