N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

C35H39Cl2N5O3 — CID 58968234

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968234) has the molecular formula C35H39Cl2N5O3 and a molecular weight of 648.64 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
• PubChem CID: 58968234
• Molecular Formula: C35H39Cl2N5O3
• Molecular Weight: 648.64 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
• SMILES: CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CC(=O)c3ccccn3)C4)c12
• InChI: InChI=1S/C35H39Cl2N5O3/c1-23(2)45-33-9-5-7-27-28(35(44)39-18-24-10-13-29(36)30(37)17-24)21-41(34(27)33)15-6-16-42-25-11-12-26(42)20-40(19-25)22-32(43)31-8-3-4-14-38-31/h3-5,7-10,13-14,17,21,23,25-26H,6,11-12,15-16,18-20,22H2,1-2H3,(H,39,44)
• InChIKey: AZNSKPAPQBRBRG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968234) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CC(=O)c3ccccn3)C4)c12.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?

The InChIKey is AZNSKPAPQBRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O3/c1-23(2)45-33-9-5-7-27-28(35(44)39-18-24-10-13-29(36)30(37)17-24)21-41(34(27)33)15-6-16-42-25-11-12-26(42)20-40(19-25)22-32(43)31-8-3-4-14-38-31/h3-5,7-10,13-14,17,21,23,25-26H,6,11-12,15-16,18-20,22H2,1-2H3,(H,39,44).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 648.64 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-(2-oxo-2-pyridin-2-ylethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).