tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C36H44N4O6 — CID 156829142

About tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 156829142) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 156829142
• Molecular Formula: C36H44N4O6
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.33
• IUPAC Name: tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3NC(=O)OC(C)(C)C)cc2oc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C36H44N4O6/c1-19-29-26(44-7)15-23(33(41)40-18-22-10-12-24(40)30(22)38-34(42)46-35(2,3)4)16-27(29)45-31(19)25-14-21-11-13-28(36(5,6)43)37-32(21)39(25)17-20-8-9-20/h11,13-16,20,22,24,30,43H,8-10,12,17-18H2,1-7H3,(H,38,42)/t22?,24?,30-/m1/s1
• InChIKey: RGJBVDDNGUCEIO-PMZKYIBISA-N
• XLogP: 6.53
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 156829142) is tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COc1cc(C(=O)N2CC3CCC2[C@@H]3NC(=O)OC(C)(C)C)cc2oc(-c3cc4ccc(C(C)(C)O)nc4n3CC3CC3)c(C)c12.

What is the InChIKey of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is RGJBVDDNGUCEIO-PMZKYIBISA-N. The full InChI is InChI=1S/C36H44N4O6/c1-19-29-26(44-7)15-23(33(41)40-18-22-10-12-24(40)30(22)38-34(42)46-35(2,3)4)16-27(29)45-31(19)25-14-21-11-13-28(36(5,6)43)37-32(21)39(25)17-20-8-9-20/h11,13-16,20,22,24,30,43H,8-10,12,17-18H2,1-7H3,(H,38,42)/t22?,24?,30-/m1/s1.

What are the key properties of tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 628.77 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156829142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).