N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide

C28H37N5O — CID 159946659

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide (PubChem CID 159946659) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide
• PubChem CID: 159946659
• Molecular Formula: C28H37N5O
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.30
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2C2=CCC(C)(C)CC2)=C1
• InChI: InChI=1S/C28H37N5O/c1-27(2)13-11-20(12-14-27)25-23(30-26(34)21-7-8-22(19-21)29-5)9-10-24(31-25)28(3,4)33-17-15-32(6)16-18-33/h8-11,19H,7,12-18H2,1-4,6H3,(H,30,34)
• InChIKey: OBOPITWFEHSYAV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 52.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide (CID 159946659) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2C2=CCC(C)(C)CC2)=C1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide?

The InChIKey is OBOPITWFEHSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-27(2)13-11-20(12-14-27)25-23(30-26(34)21-7-8-22(19-21)29-5)9-10-24(31-25)28(3,4)33-17-15-32(6)16-18-33/h8-11,19H,7,12-18H2,1-4,6H3,(H,30,34).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-3-isocyanocyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 159946659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).