N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide

C35H37ClN6O3 — CID 177021133

About N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide

N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide (PubChem CID 177021133) has the molecular formula C35H37ClN6O3 and a molecular weight of 625.17 g/mol. Its IUPAC name is N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
• PubChem CID: 177021133
• Molecular Formula: C35H37ClN6O3
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.26
• IUPAC Name: N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
• SMILES: CC(=O)Nc1cc2c(Nc3ccc(OCc4ncccc4C)cc3Cl)c(C#N)cnc2cc1OCC1CCC2(CCNCC2)C1
• InChI: InChI=1S/C35H37ClN6O3/c1-22-4-3-11-39-32(22)21-44-26-5-6-29(28(36)14-26)42-34-25(18-37)19-40-30-16-33(31(15-27(30)34)41-23(2)43)45-20-24-7-8-35(17-24)9-12-38-13-10-35/h3-6,11,14-16,19,24,38H,7-10,12-13,17,20-21H2,1-2H3,(H,40,42)(H,41,43)
• InChIKey: SBCJGBGODCDDGE-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The IUPAC name of N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide (CID 177021133) is N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide.

What is the SMILES notation for N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The canonical SMILES for N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide is CC(=O)Nc1cc2c(Nc3ccc(OCc4ncccc4C)cc3Cl)c(C#N)cnc2cc1OCC1CCC2(CCNCC2)C1.

What is the InChIKey of N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

The InChIKey is SBCJGBGODCDDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN6O3/c1-22-4-3-11-39-32(22)21-44-26-5-6-29(28(36)14-26)42-34-25(18-37)19-40-30-16-33(31(15-27(30)34)41-23(2)43)45-20-24-7-8-35(17-24)9-12-38-13-10-35/h3-6,11,14-16,19,24,38H,7-10,12-13,17,20-21H2,1-2H3,(H,40,42)(H,41,43).

What are the key properties of N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide?

N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide has a molecular weight of 625.17 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide is sourced from PubChem (CID 177021133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).