tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C40H43N7O6 — CID 155107865

About tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 155107865) has the molecular formula C40H43N7O6 and a molecular weight of 717.83 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 155107865
• Molecular Formula: C40H43N7O6
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.33
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: COc1cc(C(=O)N2C[C@H]3C[C@H](N4C(=O)c5ccccc5C4O)[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C40H43N7O6/c1-40(2,3)53-39(51)43-31-24-17-28(47-37(49)25-10-6-7-11-26(25)38(47)50)33(31)46(20-24)36(48)23-15-27-32(30(18-23)52-5)44(4)35(42-27)29-16-22-9-8-14-41-34(22)45(29)19-21-12-13-21/h6-11,14-16,18,21,24,28,31,33,37,49H,12-13,17,19-20H2,1-5H3,(H,43,51)/t24-,28+,31-,33-,37?/m1/s1
• InChIKey: DQYNHVRYMXMCBC-POWXTDILSA-N
• XLogP: 5.26
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 155107865) is tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COc1cc(C(=O)N2C[C@H]3C[C@H](N4C(=O)c5ccccc5C4O)[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is DQYNHVRYMXMCBC-POWXTDILSA-N. The full InChI is InChI=1S/C40H43N7O6/c1-40(2,3)53-39(51)43-31-24-17-28(47-37(49)25-10-6-7-11-26(25)38(47)50)33(31)46(20-24)36(48)23-15-27-32(30(18-23)52-5)44(4)35(42-27)29-16-22-9-8-14-41-34(22)45(29)19-21-12-13-21/h6-11,14-16,18,21,24,28,31,33,37,49H,12-13,17,19-20H2,1-5H3,(H,43,51)/t24-,28+,31-,33-,37?/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 717.83 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 155107865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).