1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide

C29H32Cl2N8O3 — CID 91398648

About 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide

1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide (PubChem CID 91398648) has the molecular formula C29H32Cl2N8O3 and a molecular weight of 611.53 g/mol. Its IUPAC name is 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide
• PubChem CID: 91398648
• Molecular Formula: C29H32Cl2N8O3
• Molecular Weight: 611.53 g/mol
• Exact Mass: 610.20
• IUPAC Name: 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide
• SMILES: CCNC(=O)C1(C(=O)NCC)CCCCN1C(=O)c1cc2ncnc(N[C@H](C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl
• InChI: InChI=1S/C29H32Cl2N8O3/c1-4-32-27(41)29(28(42)33-5-2)10-6-7-11-39(29)26(40)18-14-22-19(13-20(18)31)25(35-15-34-22)36-16(3)24-37-21-9-8-17(30)12-23(21)38-24/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,32,41)(H,33,42)(H,37,38)(H,34,35,36)/t16-/m1/s1
• InChIKey: CCILMFVXLQZFID-MRXNPFEDSA-N
• XLogP: 4.62
• TPSA: 145.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide?

The IUPAC name of 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide (CID 91398648) is 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide.

What is the SMILES notation for 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide?

The canonical SMILES for 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide is CCNC(=O)C1(C(=O)NCC)CCCCN1C(=O)c1cc2ncnc(N[C@H](C)c3nc4ccc(Cl)cc4[nH]3)c2cc1Cl.

What is the InChIKey of 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide?

The InChIKey is CCILMFVXLQZFID-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H32Cl2N8O3/c1-4-32-27(41)29(28(42)33-5-2)10-6-7-11-39(29)26(40)18-14-22-19(13-20(18)31)25(35-15-34-22)36-16(3)24-37-21-9-8-17(30)12-23(21)38-24/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,32,41)(H,33,42)(H,37,38)(H,34,35,36)/t16-/m1/s1.

What are the key properties of 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide?

1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide has a molecular weight of 611.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]-2-N,2-N'-diethylpiperidine-2,2-dicarboxamide is sourced from PubChem (CID 91398648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).