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

C32H33ClN6O — CID 171066016

IUPAC5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C32H33ClN6O/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-36-14-5-4-13-35-16-17-38-32-27-12-15-37-21-28(27)26-11-9-24(31(34)40)19-30(26)39-32/h1-3,6-12,15,18-19,21,35-36H,4-5,13-14,16-17,20H2,(H2,34,40)(H,38,39)
InChIKeyUDMMSRACJKZLOJ-UHFFFAOYSA-N
MW553.11 g/mol
LogP5.77
Rot. Bonds13

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

5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066016) has the molecular formula C32H33ClN6O and a molecular weight of 553.11 g/mol. Its IUPAC name is 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066016
Molecular FormulaC32H33ClN6O
Molecular Weight553.11 g/mol
Exact Mass552.24
IUPAC Name5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12
InChIInChI=1S/C32H33ClN6O/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-36-14-5-4-13-35-16-17-38-32-27-12-15-37-21-28(27)26-11-9-24(31(34)40)19-30(26)39-32/h1-3,6-12,15,18-19,21,35-36H,4-5,13-14,16-17,20H2,(H2,34,40)(H,38,39)
InChIKeyUDMMSRACJKZLOJ-UHFFFAOYSA-N
XLogP5.77
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 55.77
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-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066016) is 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc1ccc(-c3ccccc3)c(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is UDMMSRACJKZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-36-14-5-4-13-35-16-17-38-32-27-12-15-37-21-28(27)26-11-9-24(31(34)40)19-30(26)39-32/h1-3,6-12,15,18-19,21,35-36H,4-5,13-14,16-17,20H2,(H2,34,40)(H,38,39).
What are the key properties of 5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[4-[(3-chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 553.11 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 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]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).