(3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

C31H41ClN6O — CID 59710173

About (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 59710173) has the molecular formula C31H41ClN6O and a molecular weight of 549.16 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
• PubChem CID: 59710173
• Molecular Formula: C31H41ClN6O
• Molecular Weight: 549.16 g/mol
• Exact Mass: 548.30
• IUPAC Name: (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
• SMILES: C[C@H]1CN(/C(=N\[C@H]2CCC(C)(C)C[C@@H]2C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2)CCN1
• InChI: InChI=1S/C31H41ClN6O/c1-21-18-31(3,4)13-11-27(21)36-30(37-16-14-33-22(2)19-37)35-25-9-10-26-28(17-25)34-20-38(29(26)39)15-12-23-5-7-24(32)8-6-23/h5-10,17,20-22,27,33H,11-16,18-19H2,1-4H3,(H,35,36)/t21-,22-,27-/m0/s1
• InChIKey: VNAUXTVQDABEHE-BERHBOFZSA-N
• XLogP: 5.57
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.16
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The IUPAC name of (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) is (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is C[C@H]1CN(/C(=N\[C@H]2CCC(C)(C)C[C@@H]2C)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4)cnc3c2)CCN1.

What is the InChIKey of (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

The InChIKey is VNAUXTVQDABEHE-BERHBOFZSA-N. The full InChI is InChI=1S/C31H41ClN6O/c1-21-18-31(3,4)13-11-27(21)36-30(37-16-14-33-22(2)19-37)35-25-9-10-26-28(17-25)34-20-38(29(26)39)15-12-23-5-7-24(32)8-6-23/h5-10,17,20-22,27,33H,11-16,18-19H2,1-4H3,(H,35,36)/t21-,22-,27-/m0/s1.

What are the key properties of (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?

(3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 549.16 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(4-chlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).