[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

C30H38N6O5 — CID 175105588

About [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 175105588) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
• PubChem CID: 175105588
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(=O)NC(C)(C)C)C4)cc(OC)c3n2C)cc2ccc(OC)nc21
• InChI: InChI=1S/C30H38N6O5/c1-8-36-22(15-18-11-12-24(40-7)32-26(18)36)27-31-21-14-19(16-23(39-6)25(21)34(27)5)28(37)35-13-9-10-20(17-35)41-29(38)33-30(2,3)4/h11-12,14-16,20H,8-10,13,17H2,1-7H3,(H,33,38)/t20-/m1/s1
• InChIKey: FEVCTWNXXBVPRS-HXUWFJFHSA-N
• XLogP: 4.76
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The IUPAC name of [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (CID 175105588) is [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The canonical SMILES for [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](OC(=O)NC(C)(C)C)C4)cc(OC)c3n2C)cc2ccc(OC)nc21.

What is the InChIKey of [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The InChIKey is FEVCTWNXXBVPRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-8-36-22(15-18-11-12-24(40-7)32-26(18)36)27-31-21-14-19(16-23(39-6)25(21)34(27)5)28(37)35-13-9-10-20(17-35)41-29(38)33-30(2,3)4/h11-12,14-16,20H,8-10,13,17H2,1-7H3,(H,33,38)/t20-/m1/s1.

What are the key properties of [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

[(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 562.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1-ethyl-6-methoxypyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175105588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).