5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C29H31ClN4O4 — CID 164915149

IUPAC5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C29H31ClN4O4/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-31-10-1-2-13-37-14-12-33-28-23-9-11-32-18-24(23)22-7-4-20(29(35)36)16-26(22)34-28/h3-4,7-9,11,15-16,18,21,31H,1-2,5-6,10,12-14,17H2,(H,33,34)(H,35,36)
InChIKeyBKBQCPCLHUADAX-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.67
Rot. Bonds14

About 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915149) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915149
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C29H31ClN4O4/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-31-10-1-2-13-37-14-12-33-28-23-9-11-32-18-24(23)22-7-4-20(29(35)36)16-26(22)34-28/h3-4,7-9,11,15-16,18,21,31H,1-2,5-6,10,12-14,17H2,(H,33,34)(H,35,36)
InChIKeyBKBQCPCLHUADAX-UHFFFAOYSA-N
XLogP5.67
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-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 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915149) is 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(OC3CC3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is BKBQCPCLHUADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c30-25-15-19(3-8-27(25)38-21-5-6-21)17-31-10-1-2-13-37-14-12-33-28-23-9-11-32-18-24(23)22-7-4-20(29(35)36)16-26(22)34-28/h3-4,7-9,11,15-16,18,21,31H,1-2,5-6,10,12-14,17H2,(H,33,34)(H,35,36).
What are the key properties of 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 535.04 g/mol, XLogP of 5.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-chloro-4-cyclopropyloxyphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).