6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione

C36H35N7O4 — CID 166493886

About 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione

6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione (PubChem CID 166493886) has the molecular formula C36H35N7O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
• PubChem CID: 166493886
• Molecular Formula: C36H35N7O4
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.28
• IUPAC Name: 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)[nH]c(=O)c6c5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H35N7O4/c1-41-32-26(12-23(15-30(32)47-2)35(45)43-17-22-8-10-27(43)31(22)37)38-33(41)29-14-21-6-5-20(13-28(21)42(29)16-18-3-4-18)19-7-9-25-24(11-19)34(44)40-36(46)39-25/h5-7,9,11-15,18,22,27,31H,3-4,8,10,16-17,37H2,1-2H3,(H2,39,40,44,46)/t22-,27-,31-/m1/s1
• InChIKey: LDUNJCOTDJXWNX-ZSADTWRWSA-N
• XLogP: 4.37
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione (CID 166493886) is 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione.

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

The canonical SMILES for 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)[nH]c(=O)c6c5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione?

The InChIKey is LDUNJCOTDJXWNX-ZSADTWRWSA-N. The full InChI is InChI=1S/C36H35N7O4/c1-41-32-26(12-23(15-30(32)47-2)35(45)43-17-22-8-10-27(43)31(22)37)38-33(41)29-14-21-6-5-20(13-28(21)42(29)16-18-3-4-18)19-7-9-25-24(11-19)34(44)40-36(46)39-25/h5-7,9,11-15,18,22,27,31H,3-4,8,10,16-17,37H2,1-2H3,(H2,39,40,44,46)/t22-,27-,31-/m1/s1.

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

6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione has a molecular weight of 629.72 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166493886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).