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

C32H32ClN5O2 — CID 164915120

IUPAC5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C32H32ClN5O2/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-13-4-5-16-40-17-15-37-32-27-12-14-36-21-28(27)26-11-9-24(31(34)39)19-30(26)38-32/h1-3,6-12,14,18-19,21,35H,4-5,13,15-17,20H2,(H2,34,39)(H,37,38)
InChIKeyJXVHFVDLYKIXHT-UHFFFAOYSA-N
MW554.09 g/mol
LogP6.20
Rot. Bonds13

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

5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915120) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID164915120
Molecular FormulaC32H32ClN5O2
Molecular Weight554.09 g/mol
Exact Mass553.22
IUPAC Name5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C32H32ClN5O2/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-13-4-5-16-40-17-15-37-32-27-12-14-36-21-28(27)26-11-9-24(31(34)39)19-30(26)38-32/h1-3,6-12,14,18-19,21,35H,4-5,13,15-17,20H2,(H2,34,39)(H,37,38)
InChIKeyJXVHFVDLYKIXHT-UHFFFAOYSA-N
XLogP6.20
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.09
LogP ≤ 56.20
H-Bond Donors ≤ 53
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-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915120) is 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is JXVHFVDLYKIXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-13-4-5-16-40-17-15-37-32-27-12-14-36-21-28(27)26-11-9-24(31(34)39)19-30(26)38-32/h1-3,6-12,14,18-19,21,35H,4-5,13,15-17,20H2,(H2,34,39)(H,37,38).
What are the key properties of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 554.09 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).