benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C33H34N6O3 — CID 134219551

About benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 134219551) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 134219551
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCCC(NC(=O)OCc4ccccc4)C3)ccc21
• InChI: InChI=1S/C33H34N6O3/c1-37-28-14-13-25(32(40)38-16-6-10-26(20-38)35-33(41)42-21-23-7-3-2-4-8-23)17-27(28)36-31(37)29-18-24-9-5-15-34-30(24)39(29)19-22-11-12-22/h2-5,7-9,13-15,17-18,22,26H,6,10-12,16,19-21H2,1H3,(H,35,41)
• InChIKey: QQLCWLHXARCVSP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 134219551) is benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CCCC(NC(=O)OCc4ccccc4)C3)ccc21.

What is the InChIKey of benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is QQLCWLHXARCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-37-28-14-13-25(32(40)38-16-6-10-26(20-38)35-33(41)42-21-23-7-3-2-4-8-23)17-27(28)36-31(37)29-18-24-9-5-15-34-30(24)39(29)19-22-11-12-22/h2-5,7-9,13-15,17-18,22,26H,6,10-12,16,19-21H2,1H3,(H,35,41).

What are the key properties of benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 562.67 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134219551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).