7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C35H40N8O4 — CID 166611661

About 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 166611661) has the molecular formula C35H40N8O4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
• PubChem CID: 166611661
• Molecular Formula: C35H40N8O4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.32
• IUPAC Name: 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(C5CCC6C(=O)NC(=O)NC6C5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H40N8O4/c1-41-30-25(12-21(14-28(30)47-2)34(45)43-16-20-7-10-26(43)29(20)36)38-32(41)27-13-19-6-9-23(37-31(19)42(27)15-17-3-4-17)18-5-8-22-24(11-18)39-35(46)40-33(22)44/h6,9,12-14,17-18,20,22,24,26,29H,3-5,7-8,10-11,15-16,36H2,1-2H3,(H2,39,40,44,46)/t18?,20?,22?,24?,26?,29-/m1/s1
• InChIKey: RNGQLODFAAICJY-KIFPUJJZSA-N
• XLogP: 3.66
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The IUPAC name of 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 166611661) is 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

What is the SMILES notation for 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The canonical SMILES for 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(C5CCC6C(=O)NC(=O)NC6C5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

The InChIKey is RNGQLODFAAICJY-KIFPUJJZSA-N. The full InChI is InChI=1S/C35H40N8O4/c1-41-30-25(12-21(14-28(30)47-2)34(45)43-16-20-7-10-26(43)29(20)36)38-32(41)27-13-19-6-9-23(37-31(19)42(27)15-17-3-4-17)18-5-8-22-24(11-18)39-35(46)40-33(22)44/h6,9,12-14,17-18,20,22,24,26,29H,3-5,7-8,10-11,15-16,36H2,1-2H3,(H2,39,40,44,46)/t18?,20?,22?,24?,26?,29-/m1/s1.

What are the key properties of 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?

7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 636.76 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166611661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).