tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

C30H35N9O3 — CID 139477357

About tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (PubChem CID 139477357) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 139477357
• Molecular Formula: C30H35N9O3
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.29
• IUPAC Name: tert-butyl N-[(3S)-4-azido-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)N3CCC(N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C3)ccc21
• InChI: InChI=1S/C30H35N9O3/c1-30(2,3)42-29(41)34-23-17-38(13-11-21(23)35-36-31)28(40)20-9-10-24-22(14-20)33-27(37(24)4)25-15-19-6-5-12-32-26(19)39(25)16-18-7-8-18/h5-6,9-10,12,14-15,18,21,23H,7-8,11,13,16-17H2,1-4H3,(H,34,41)/t21?,23-/m0/s1
• InChIKey: SCRUOUMWKYUECI-YANBTOMASA-N
• XLogP: 5.42
• TPSA: 143.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate (CID 139477357) is tert-butyl N-[(3S)-4-azido-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 tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-4-azido-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)N3CCC(N=[N+]=[N-])[C@@H](NC(=O)OC(C)(C)C)C3)ccc21.

What is the InChIKey of tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is SCRUOUMWKYUECI-YANBTOMASA-N. The full InChI is InChI=1S/C30H35N9O3/c1-30(2,3)42-29(41)34-23-17-38(13-11-21(23)35-36-31)28(40)20-9-10-24-22(14-20)33-27(37(24)4)25-15-19-6-5-12-32-26(19)39(25)16-18-7-8-18/h5-6,9-10,12,14-15,18,21,23H,7-8,11,13,16-17H2,1-4H3,(H,34,41)/t21?,23-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 569.67 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-4-azido-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 139477357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).