N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide

C29H25ClN6O2 — CID 59495138

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 59495138) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 59495138
• Molecular Formula: C29H25ClN6O2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: N#Cc1cnc2ccc(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1
• InChI: InChI=1S/C29H25ClN6O2/c30-25-15-22(5-7-27(25)38-18-23-3-1-2-10-33-23)36-29-20(16-31)17-34-26-6-4-21(14-24(26)29)35-28(37)13-19-8-11-32-12-9-19/h1-7,10,13-15,17,32H,8-9,11-12,18H2,(H,34,36)(H,35,37)
• InChIKey: QHJDDDIIBHKWGC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 59495138) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2ccc(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccn2)c(Cl)c1.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is QHJDDDIIBHKWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c30-25-15-22(5-7-27(25)38-18-23-3-1-2-10-33-23)36-29-20(16-31)17-34-26-6-4-21(14-24(26)29)35-28(37)13-19-8-11-32-12-9-19/h1-7,10,13-15,17,32H,8-9,11-12,18H2,(H,34,36)(H,35,37).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 525.01 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 59495138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).