[4-[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]phenyl] acetate

C35H36N6O4 — CID 166493485

About [4-[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]phenyl] acetate

[4-[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]phenyl] acetate (PubChem CID 166493485) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is [4-[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]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[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]phenyl] acetate
• PubChem CID: 166493485
• Molecular Formula: C35H36N6O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.28
• IUPAC Name: [4-[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]phenyl] acetate
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(OC(C)=O)cc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H36N6O4/c1-19(42)45-25-10-6-21(7-11-25)26-12-8-22-15-29(40(33(22)37-26)17-20-4-5-20)34-38-27-14-24(16-30(44-3)32(27)39(34)2)35(43)41-18-23-9-13-28(41)31(23)36/h6-8,10-12,14-16,20,23,28,31H,4-5,9,13,17-18,36H2,1-3H3/t23?,28?,31-/m1/s1
• InChIKey: VRCSODDMQPDIPX-SGAJGPLNSA-N
• XLogP: 5.16
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[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]phenyl] acetate?

The IUPAC name of [4-[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]phenyl] acetate (CID 166493485) is [4-[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]phenyl] acetate.

What is the SMILES notation for [4-[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]phenyl] acetate?

The canonical SMILES for [4-[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]phenyl] acetate is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(OC(C)=O)cc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [4-[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]phenyl] acetate?

The InChIKey is VRCSODDMQPDIPX-SGAJGPLNSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-19(42)45-25-10-6-21(7-11-25)26-12-8-22-15-29(40(33(22)37-26)17-20-4-5-20)34-38-27-14-24(16-30(44-3)32(27)39(34)2)35(43)41-18-23-9-13-28(41)31(23)36/h6-8,10-12,14-16,20,23,28,31H,4-5,9,13,17-18,36H2,1-3H3/t23?,28?,31-/m1/s1.

What are the key properties of [4-[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]phenyl] acetate?

[4-[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]phenyl] acetate has a molecular weight of 604.71 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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]phenyl] acetate is sourced from PubChem (CID 166493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).