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

C30H28ClN5O2 — CID 171066549

IUPAC5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCNCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C30H28ClN5O2/c31-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-34-13-12-32-14-15-35-29-25-10-11-33-19-26(25)24-9-7-22(30(37)38)17-28(24)36-29/h1-11,16-17,19,32,34H,12-15,18H2,(H,35,36)(H,37,38)
InChIKeyNUZZUWIZRAPOCJ-UHFFFAOYSA-N
MW526.04 g/mol
LogP5.59
Rot. Bonds11

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

5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066549) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID171066549
Molecular FormulaC30H28ClN5O2
Molecular Weight526.04 g/mol
Exact Mass525.19
IUPAC Name5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCNCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C30H28ClN5O2/c31-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-34-13-12-32-14-15-35-29-25-10-11-33-19-26(25)24-9-7-22(30(37)38)17-28(24)36-29/h1-11,16-17,19,32,34H,12-15,18H2,(H,35,36)(H,37,38)
InChIKeyNUZZUWIZRAPOCJ-UHFFFAOYSA-N
XLogP5.59
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066549) is 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCNCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is NUZZUWIZRAPOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2/c31-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-34-13-12-32-14-15-35-29-25-10-11-33-19-26(25)24-9-7-22(30(37)38)17-28(24)36-29/h1-11,16-17,19,32,34H,12-15,18H2,(H,35,36)(H,37,38).
What are the key properties of 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 526.04 g/mol, XLogP of 5.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(3-chloro-4-phenylphenyl)methylamino]ethylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).