5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one

C33H34N6O3 — CID 166494432

About 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one (PubChem CID 166494432) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one
• PubChem CID: 166494432
• Molecular Formula: C33H34N6O3
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.27
• IUPAC Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(=O)[nH]c5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H34N6O3/c1-37-31-24(11-23(14-28(31)42-2)33(41)39-17-22-7-9-25(39)30(22)34)36-32(37)27-13-20-6-5-19(21-8-10-29(40)35-15-21)12-26(20)38(27)16-18-3-4-18/h5-6,8,10-15,18,22,25,30H,3-4,7,9,16-17,34H2,1-2H3,(H,35,40)/t22?,25?,30-/m1/s1
• InChIKey: UIXXFRMOZIOSDH-CAQIZEMESA-N
• XLogP: 4.53
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one (CID 166494432) is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one.

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

The canonical SMILES for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(=O)[nH]c5)cc4n3CC3CC3)n(C)c12.

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

The InChIKey is UIXXFRMOZIOSDH-CAQIZEMESA-N. The full InChI is InChI=1S/C33H34N6O3/c1-37-31-24(11-23(14-28(31)42-2)33(41)39-17-22-7-9-25(39)30(22)34)36-32(37)27-13-20-6-5-19(21-8-10-29(40)35-15-21)12-26(20)38(27)16-18-3-4-18/h5-6,8,10-15,18,22,25,30H,3-4,7,9,16-17,34H2,1-2H3,(H,35,40)/t22?,25?,30-/m1/s1.

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

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one has a molecular weight of 562.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one is sourced from PubChem (CID 166494432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).