6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid

C27H20FN5O3 — CID 118212575

IUPAC6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid
SMILESNc1nccc2cc(CNC(=O)c3ccnc(Cc4cc(C(=O)O)c5ncc(F)cc5c4)c3)ccc12
InChIInChI=1S/C27H20FN5O3/c28-20-11-19-8-16(10-23(27(35)36)24(19)32-14-20)9-21-12-18(4-5-30-21)26(34)33-13-15-1-2-22-17(7-15)3-6-31-25(22)29/h1-8,10-12,14H,9,13H2,(H2,29,31)(H,33,34)(H,35,36)
InChIKeySZHNXIGFJHGJPV-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.12
Rot. Bonds6

About 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid

6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid (PubChem CID 118212575) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid
PubChem CID118212575
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC Name6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid
SMILESNc1nccc2cc(CNC(=O)c3ccnc(Cc4cc(C(=O)O)c5ncc(F)cc5c4)c3)ccc12
InChIInChI=1S/C27H20FN5O3/c28-20-11-19-8-16(10-23(27(35)36)24(19)32-14-20)9-21-12-18(4-5-30-21)26(34)33-13-15-1-2-22-17(7-15)3-6-31-25(22)29/h1-8,10-12,14H,9,13H2,(H2,29,31)(H,33,34)(H,35,36)
InChIKeySZHNXIGFJHGJPV-UHFFFAOYSA-N
XLogP4.12
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid?
The IUPAC name of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid (CID 118212575) is 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid.
What is the SMILES notation for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid?
The canonical SMILES for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid is Nc1nccc2cc(CNC(=O)c3ccnc(Cc4cc(C(=O)O)c5ncc(F)cc5c4)c3)ccc12.
What is the InChIKey of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid?
The InChIKey is SZHNXIGFJHGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3/c28-20-11-19-8-16(10-23(27(35)36)24(19)32-14-20)9-21-12-18(4-5-30-21)26(34)33-13-15-1-2-22-17(7-15)3-6-31-25(22)29/h1-8,10-12,14H,9,13H2,(H2,29,31)(H,33,34)(H,35,36).
What are the key properties of 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid?
6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid has a molecular weight of 481.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid is sourced from PubChem (CID 118212575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).