N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C34H32ClN5O5 — CID 174673873

About N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 174673873) has the molecular formula C34H32ClN5O5 and a molecular weight of 626.11 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 174673873
• Molecular Formula: C34H32ClN5O5
• Molecular Weight: 626.11 g/mol
• Exact Mass: 625.21
• IUPAC Name: N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccc2O)c(Cl)c1
• InChI: InChI=1S/C34H32ClN5O5/c35-27-14-24(5-6-31(27)44-19-22-3-1-2-4-30(22)41)39-34-23(17-36)18-38-28-16-32(45-25-9-12-43-20-25)29(15-26(28)34)40-33(42)13-21-7-10-37-11-8-21/h1-6,13-16,18,25,37,41H,7-12,19-20H2,(H,38,39)(H,40,42)
• InChIKey: BREYEBCKHLUMEW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 137.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
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-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 174673873) is N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccc2O)c(Cl)c1.

What is the InChIKey of N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is BREYEBCKHLUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O5/c35-27-14-24(5-6-31(27)44-19-22-3-1-2-4-30(22)41)39-34-23(17-36)18-38-28-16-32(45-25-9-12-43-20-25)29(15-26(28)34)40-33(42)13-21-7-10-37-11-8-21/h1-6,13-16,18,25,37,41H,7-12,19-20H2,(H,38,39)(H,40,42).

What are the key properties of N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 626.11 g/mol, XLogP of 6.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 174673873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).