N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide

C27H26ClF2N3O6 — CID 174334435

About N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide

N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide (PubChem CID 174334435) has the molecular formula C27H26ClF2N3O6 and a molecular weight of 561.97 g/mol. Its IUPAC name is N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide
• PubChem CID: 174334435
• Molecular Formula: C27H26ClF2N3O6
• Molecular Weight: 561.97 g/mol
• Exact Mass: 561.15
• IUPAC Name: N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc(-c1nc3cc(F)c(Cl)c(F)c3c(CNC(=O)C(O)C3CC3)c1C)n(C)c2=O
• InChI: InChI=1S/C27H26ClF2N3O6/c1-4-27(38)15-7-18(33(3)25(36)14(15)10-39-26(27)37)22-11(2)13(9-31-24(35)23(34)12-5-6-12)19-17(32-22)8-16(29)20(28)21(19)30/h7-8,12,23,34,38H,4-6,9-10H2,1-3H3,(H,31,35)/t23?,27-/m0/s1
• InChIKey: CMNZHLPALRHWME-JVHFYALYSA-N
• XLogP: 2.88
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The IUPAC name of N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide (CID 174334435) is N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide.

What is the SMILES notation for N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The canonical SMILES for N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide is CC[C@@]1(O)C(=O)OCc2c1cc(-c1nc3cc(F)c(Cl)c(F)c3c(CNC(=O)C(O)C3CC3)c1C)n(C)c2=O.

What is the InChIKey of N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

The InChIKey is CMNZHLPALRHWME-JVHFYALYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O6/c1-4-27(38)15-7-18(33(3)25(36)14(15)10-39-26(27)37)22-11(2)13(9-31-24(35)23(34)12-5-6-12)19-17(32-22)8-16(29)20(28)21(19)30/h7-8,12,23,34,38H,4-6,9-10H2,1-3H3,(H,31,35)/t23?,27-/m0/s1.

What are the key properties of N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide?

N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide has a molecular weight of 561.97 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-chloro-2-[(4S)-4-ethyl-4-hydroxy-7-methyl-3,8-dioxo-1H-pyrano[3,4-c]pyridin-6-yl]-5,7-difluoro-3-methylquinolin-4-yl]methyl]-2-cyclopropyl-2-hydroxyacetamide is sourced from PubChem (CID 174334435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).