N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide

C26H31ClN4O4 — CID 90802050

About N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide

N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide (PubChem CID 90802050) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
• PubChem CID: 90802050
• Molecular Formula: C26H31ClN4O4
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide
• SMILES: O=C(C=Cc1cnc(Nc2cccc(NC(=O)C3CCCCC3)c2)c(Cl)c1)NOC1CCCCO1
• InChI: InChI=1S/C26H31ClN4O4/c27-22-15-18(12-13-23(32)31-35-24-11-4-5-14-34-24)17-28-25(22)29-20-9-6-10-21(16-20)30-26(33)19-7-2-1-3-8-19/h6,9-10,12-13,15-17,19,24H,1-5,7-8,11,14H2,(H,28,29)(H,30,33)(H,31,32)
• InChIKey: OLHHEDDFUQMMAM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide (CID 90802050) is N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide is O=C(C=Cc1cnc(Nc2cccc(NC(=O)C3CCCCC3)c2)c(Cl)c1)NOC1CCCCO1.

What is the InChIKey of N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?

The InChIKey is OLHHEDDFUQMMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c27-22-15-18(12-13-23(32)31-35-24-11-4-5-14-34-24)17-28-25(22)29-20-9-6-10-21(16-20)30-26(33)19-7-2-1-3-8-19/h6,9-10,12-13,15-17,19,24H,1-5,7-8,11,14H2,(H,28,29)(H,30,33)(H,31,32).

What are the key properties of N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide?

N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide has a molecular weight of 499.01 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-chloro-5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]amino]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 90802050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).