[(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

C28H34N6O3 — CID 175022691

About [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate

[(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 175022691) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate
• PubChem CID: 175022691
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-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)ccc3n2C)cc2ccncc21
• InChI: InChI=1S/C28H34N6O3/c1-6-34-23(15-18-11-12-29-16-24(18)34)25-30-21-14-19(9-10-22(21)32(25)5)26(35)33-13-7-8-20(17-33)37-27(36)31-28(2,3)4/h9-12,14-16,20H,6-8,13,17H2,1-5H3,(H,31,36)/t20-/m1/s1
• InChIKey: YEEKUZHNIRGMPP-HXUWFJFHSA-N
• XLogP: 4.74
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The IUPAC name of [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate (CID 175022691) is [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The canonical SMILES for [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-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)ccc3n2C)cc2ccncc21.

What is the InChIKey of [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

The InChIKey is YEEKUZHNIRGMPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-6-34-23(15-18-11-12-29-16-24(18)34)25-30-21-14-19(9-10-22(21)32(25)5)26(35)33-13-7-8-20(17-33)37-27(36)31-28(2,3)4/h9-12,14-16,20H,6-8,13,17H2,1-5H3,(H,31,36)/t20-/m1/s1.

What are the key properties of [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate?

[(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 502.62 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1-ethylpyrrolo[2,3-c]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175022691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).