N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C35H37N7O3 — CID 89496222

About N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 89496222) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 89496222
• Molecular Formula: C35H37N7O3
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.30
• IUPAC Name: N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5)nc4)c3cc2NC(=O)C=C2CCNCC2)CC1
• InChI: InChI=1S/C35H37N7O3/c1-42-15-11-28(12-16-42)45-32-19-30-29(18-31(32)41-33(43)17-24-9-13-37-14-10-24)35(26(20-36)21-38-30)40-27-7-8-34(39-22-27)44-23-25-5-3-2-4-6-25/h2-8,17-19,21-22,28,37H,9-16,23H2,1H3,(H,38,40)(H,41,43)
• InChIKey: QLVZLFINWVPBDL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 124.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 89496222) is N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide is CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5)nc4)c3cc2NC(=O)C=C2CCNCC2)CC1.

What is the InChIKey of N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is QLVZLFINWVPBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-42-15-11-28(12-16-42)45-32-19-30-29(18-31(32)41-33(43)17-24-9-13-37-14-10-24)35(26(20-36)21-38-30)40-27-7-8-34(39-22-27)44-23-25-5-3-2-4-6-25/h2-8,17-19,21-22,28,37H,9-16,23H2,1H3,(H,38,40)(H,41,43).

What are the key properties of N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 603.73 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 89496222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).