[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

C31H41ClN6O4 — CID 11707015

About [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (PubChem CID 11707015) has the molecular formula C31H41ClN6O4 and a molecular weight of 597.16 g/mol. Its IUPAC name is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11707015
• Molecular Formula: C31H41ClN6O4
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.29
• IUPAC Name: [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc(Cl)c1N
• InChI: InChI=1S/C31H41ClN6O4/c1-20-16-21(17-25(32)28(20)33)18-27(29(39)36-12-8-23(9-13-36)35(2)3)42-31(41)37-14-10-24(11-15-37)38-19-22-6-4-5-7-26(22)34-30(38)40/h4-7,16-17,23-24,27H,8-15,18-19,33H2,1-3H3,(H,34,40)/t27-/m1/s1
• InChIKey: NUVDNCSJKPVGFS-HHHXNRCGSA-N
• XLogP: 4.34
• TPSA: 111.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate (CID 11707015) is [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc(Cl)c1N.

What is the InChIKey of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

The InChIKey is NUVDNCSJKPVGFS-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H41ClN6O4/c1-20-16-21(17-25(32)28(20)33)18-27(29(39)36-12-8-23(9-13-36)35(2)3)42-31(41)37-14-10-24(11-15-37)38-19-22-6-4-5-7-26(22)34-30(38)40/h4-7,16-17,23-24,27H,8-15,18-19,33H2,1-3H3,(H,34,40)/t27-/m1/s1.

What are the key properties of [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate has a molecular weight of 597.16 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-amino-3-chloro-5-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).