benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate

C30H26Cl2N6O3 — CID 68932915

About benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate

benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 68932915) has the molecular formula C30H26Cl2N6O3 and a molecular weight of 589.48 g/mol. Its IUPAC name is benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 68932915
• Molecular Formula: C30H26Cl2N6O3
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.14
• IUPAC Name: benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate
• SMILES: C[C@@H](Nc1ncnc2cc(C(=O)N3CCCC3C(=O)OCc3ccccc3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C30H26Cl2N6O3/c1-17(27-36-23-10-9-19(31)12-25(23)37-27)35-28-21-13-22(32)20(14-24(21)33-16-34-28)29(39)38-11-5-8-26(38)30(40)41-15-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,16-17,26H,5,8,11,15H2,1H3,(H,36,37)(H,33,34,35)/t17-,26?/m1/s1
• InChIKey: PUBNPZBBFNGOHR-SIHBAMTISA-N
• XLogP: 6.33
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate (CID 68932915) is benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate is C[C@@H](Nc1ncnc2cc(C(=O)N3CCCC3C(=O)OCc3ccccc3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is PUBNPZBBFNGOHR-SIHBAMTISA-N. The full InChI is InChI=1S/C30H26Cl2N6O3/c1-17(27-36-23-10-9-19(31)12-25(23)37-27)35-28-21-13-22(32)20(14-24(21)33-16-34-28)29(39)38-11-5-8-26(38)30(40)41-15-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,16-17,26H,5,8,11,15H2,1H3,(H,36,37)(H,33,34,35)/t17-,26?/m1/s1.

What are the key properties of benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate?

benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 589.48 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68932915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).