2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide

C31H37ClFN3O3 — CID 53344998

IUPAC2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3C4CC[C@H]3CC(O)C4)cc12
InChIInChI=1S/C31H37ClFN3O3/c1-18(2)34-30(38)17-26-19(3)25-16-24(39-12-4-11-36-21-6-7-22(36)15-23(37)14-21)8-10-29(25)35-31(26)20-5-9-28(33)27(32)13-20/h5,8-10,13,16,18,21-23,37H,4,6-7,11-12,14-15,17H2,1-3H3,(H,34,38)/t21-,22?,23?/m0/s1
InChIKeyLPDLNDAUXDGKSQ-UVKLAMSESA-N
MW554.11 g/mol
LogP5.83
Rot. Bonds9

About 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 53344998) has the molecular formula C31H37ClFN3O3 and a molecular weight of 554.11 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide
PubChem CID53344998
Molecular FormulaC31H37ClFN3O3
Molecular Weight554.11 g/mol
Exact Mass553.25
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3C4CC[C@H]3CC(O)C4)cc12
InChIInChI=1S/C31H37ClFN3O3/c1-18(2)34-30(38)17-26-19(3)25-16-24(39-12-4-11-36-21-6-7-22(36)15-23(37)14-21)8-10-29(25)35-31(26)20-5-9-28(33)27(32)13-20/h5,8-10,13,16,18,21-23,37H,4,6-7,11-12,14-15,17H2,1-3H3,(H,34,38)/t21-,22?,23?/m0/s1
InChIKeyLPDLNDAUXDGKSQ-UVKLAMSESA-N
XLogP5.83
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide (CID 53344998) is 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide is Cc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3C4CC[C@H]3CC(O)C4)cc12.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is LPDLNDAUXDGKSQ-UVKLAMSESA-N. The full InChI is InChI=1S/C31H37ClFN3O3/c1-18(2)34-30(38)17-26-19(3)25-16-24(39-12-4-11-36-21-6-7-22(36)15-23(37)14-21)8-10-29(25)35-31(26)20-5-9-28(33)27(32)13-20/h5,8-10,13,16,18,21-23,37H,4,6-7,11-12,14-15,17H2,1-3H3,(H,34,38)/t21-,22?,23?/m0/s1.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide?
2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 554.11 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propoxy]-4-methylquinolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 53344998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).