1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide

C34H32N5O3+ — CID 140776814

About 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide

1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide (PubChem CID 140776814) has the molecular formula C34H32N5O3+ and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide
• PubChem CID: 140776814
• Molecular Formula: C34H32N5O3+
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide
• SMILES: Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)C[N+]2=CC(C(N)=O)c3cc(-c4ccc5ccccc5c4)ccc32)n1
• InChI: InChI=1S/C34H31N5O3/c1-20-5-4-8-30(36-20)37-34(42)32-25-11-13-26(16-25)39(32)31(40)19-38-18-28(33(35)41)27-17-24(12-14-29(27)38)23-10-9-21-6-2-3-7-22(21)15-23/h2-10,12,14-15,17-18,25-26,28,32H,11,13,16,19H2,1H3,(H2-,35,36,37,41,42)/p+1/t25?,26?,28?,32-/m0/s1
• InChIKey: IWPWYEFSRDZTMC-JHFOWJKFSA-O
• XLogP: 4.53
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide?

The IUPAC name of 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide (CID 140776814) is 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide?

The canonical SMILES for 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)C[N+]2=CC(C(N)=O)c3cc(-c4ccc5ccccc5c4)ccc32)n1.

What is the InChIKey of 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide?

The InChIKey is IWPWYEFSRDZTMC-JHFOWJKFSA-O. The full InChI is InChI=1S/C34H31N5O3/c1-20-5-4-8-30(36-20)37-34(42)32-25-11-13-26(16-25)39(32)31(40)19-38-18-28(33(35)41)27-17-24(12-14-29(27)38)23-10-9-21-6-2-3-7-22(21)15-23/h2-10,12,14-15,17-18,25-26,28,32H,11,13,16,19H2,1H3,(H2-,35,36,37,41,42)/p+1/t25?,26?,28?,32-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide?

1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-naphthalen-2-yl-3H-indol-1-ium-3-carboxamide is sourced from PubChem (CID 140776814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).