tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C29H36N6O4 — CID 118178618

About tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 118178618) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 118178618
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ccc3n2C)cc2cc(OC)cnc21
• InChI: InChI=1S/C29H36N6O4/c1-7-35-24(15-19-13-21(38-6)16-30-25(19)35)26-32-22-14-18(10-11-23(22)33(26)5)27(36)34-12-8-9-20(17-34)31-28(37)39-29(2,3)4/h10-11,13-16,20H,7-9,12,17H2,1-6H3,(H,31,37)/t20-/m1/s1
• InChIKey: KTTVMSAZOUIGNN-HXUWFJFHSA-N
• XLogP: 4.75
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 118178618) is tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)ccc3n2C)cc2cc(OC)cnc21.

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

The InChIKey is KTTVMSAZOUIGNN-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-7-35-24(15-19-13-21(38-6)16-30-25(19)35)26-32-22-14-18(10-11-23(22)33(26)5)27(36)34-12-8-9-20(17-34)31-28(37)39-29(2,3)4/h10-11,13-16,20H,7-9,12,17H2,1-6H3,(H,31,37)/t20-/m1/s1.

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

tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 118178618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).