tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate

C30H38N6O4 — CID 174188703

About tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 174188703) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate
• PubChem CID: 174188703
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate
• SMILES: COc1cc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@H]2C)cc2nc(-c3ccc(C#N)n3CC3CC3)n(C)c12
• InChI: InChI=1S/C30H38N6O4/c1-18-7-10-21(32-29(38)40-30(2,3)4)17-35(18)28(37)20-13-23-26(25(14-20)39-6)34(5)27(33-23)24-12-11-22(15-31)36(24)16-19-8-9-19/h11-14,18-19,21H,7-10,16-17H2,1-6H3,(H,32,38)/t18-,21-/m1/s1
• InChIKey: GDZKDTBDOARPAG-WIYYLYMNSA-N
• XLogP: 4.85
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate (CID 174188703) is tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate is COc1cc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@H]2C)cc2nc(-c3ccc(C#N)n3CC3CC3)n(C)c12.

What is the InChIKey of tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?

The InChIKey is GDZKDTBDOARPAG-WIYYLYMNSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-18-7-10-21(32-29(38)40-30(2,3)4)17-35(18)28(37)20-13-23-26(25(14-20)39-6)34(5)27(33-23)24-12-11-22(15-31)36(24)16-19-8-9-19/h11-14,18-19,21H,7-10,16-17H2,1-6H3,(H,32,38)/t18-,21-/m1/s1.

What are the key properties of tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate?

tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,6R)-1-[2-[5-cyano-1-(cyclopropylmethyl)pyrrol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 174188703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).