[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H39N7O3S — CID 163867001

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 163867001) has the molecular formula C34H39N7O3S and a molecular weight of 625.80 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 163867001
• Molecular Formula: C34H39N7O3S
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.28
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5cnn(C6CCOCC6)c5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H39N7O3S/c1-38-32-25(11-21(12-28(32)43-2)34(42)40-16-20-5-6-26(40)30(20)35)37-33(38)27-13-29-31(39(27)15-19-3-4-19)24(18-45-29)22-14-36-41(17-22)23-7-9-44-10-8-23/h11-14,17-20,23,26,30H,3-10,15-16,35H2,1-2H3/t20-,26-,30-/m1/s1
• InChIKey: PHMVINYOFRRKFR-XPHRQAEKSA-N
• XLogP: 5.45
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 163867001) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5cnn(C6CCOCC6)c5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is PHMVINYOFRRKFR-XPHRQAEKSA-N. The full InChI is InChI=1S/C34H39N7O3S/c1-38-32-25(11-21(12-28(32)43-2)34(42)40-16-20-5-6-26(40)30(20)35)37-33(38)27-13-29-31(39(27)15-19-3-4-19)24(18-45-29)22-14-36-41(17-22)23-7-9-44-10-8-23/h11-14,17-20,23,26,30H,3-10,15-16,35H2,1-2H3/t20-,26-,30-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 625.80 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 163867001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).