tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C41H45N9O4 — CID 153402148

About tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 153402148) has the molecular formula C41H45N9O4 and a molecular weight of 727.87 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• PubChem CID: 153402148
• Molecular Formula: C41H45N9O4
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.36
• IUPAC Name: tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(c4ccnc(C#N)n4)C3)c12
• InChI: InChI=1S/C41H45N9O4/c1-41(2,3)54-40(52)46-36-27-11-12-31(36)49(23-27)39(51)28-15-29-37(33(17-28)53-4)50(22-25-19-47(20-25)35-13-14-43-34(18-42)45-35)38(44-29)32-16-26-7-5-6-8-30(26)48(32)21-24-9-10-24/h5-8,13-17,24-25,27,31,36H,9-12,19-23H2,1-4H3,(H,46,52)/t27-,31-,36-/m1/s1
• InChIKey: UGGRTMMICOIIPM-PXTUZIBKSA-N
• XLogP: 6.00
• TPSA: 143.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 153402148) is tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(c4ccnc(C#N)n4)C3)c12.

What is the InChIKey of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

The InChIKey is UGGRTMMICOIIPM-PXTUZIBKSA-N. The full InChI is InChI=1S/C41H45N9O4/c1-41(2,3)54-40(52)46-36-27-11-12-31(36)49(23-27)39(51)28-15-29-37(33(17-28)53-4)50(22-25-19-47(20-25)35-13-14-43-34(18-42)45-35)38(44-29)32-16-26-7-5-6-8-30(26)48(32)21-24-9-10-24/h5-8,13-17,24-25,27,31,36H,9-12,19-23H2,1-4H3,(H,46,52)/t27-,31-,36-/m1/s1.

What are the key properties of tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?

tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 727.87 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R,7R)-2-[1-[[1-(2-cyanopyrimidin-4-yl)azetidin-3-yl]methyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 153402148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).