N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide

C31H37IN4O2 — CID 163509536

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide (PubChem CID 163509536) has the molecular formula C31H37IN4O2 and a molecular weight of 624.57 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide
• PubChem CID: 163509536
• Molecular Formula: C31H37IN4O2
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.20
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide
• SMILES: CC1=C(C(C)N2CCNCC2)I2CC=C(c3ccccc3)C=C2C=C1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C31H37IN4O2/c1-20-16-21(2)35-31(38)28(20)19-34-30(37)27-18-26-17-25(24-8-6-5-7-9-24)10-11-32(26)29(22(27)3)23(4)36-14-12-33-13-15-36/h5-10,16-18,23,33H,11-15,19H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: JNORRPXDSPIDMJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide (CID 163509536) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide is CC1=C(C(C)N2CCNCC2)I2CC=C(c3ccccc3)C=C2C=C1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide?

The InChIKey is JNORRPXDSPIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37IN4O2/c1-20-16-21(2)35-31(38)28(20)19-34-30(37)27-18-26-17-25(24-8-6-5-7-9-24)10-11-32(26)29(22(27)3)23(4)36-14-12-33-13-15-36/h5-10,16-18,23,33H,11-15,19H2,1-4H3,(H,34,37)(H,35,38).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide has a molecular weight of 624.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-8-phenyl-2-(1-piperazin-1-ylethyl)-1λ3-iodabicyclo[4.4.0]deca-2,4,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 163509536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).