5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C32H29ClN8O — CID 171066338

IUPAC5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(-c4ccccc4)c(Cl)c3)n1)c1ccncc12
InChIInChI=1S/C32H29ClN8O/c33-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-35-14-11-29-39-30(41-40-29)12-15-37-32-25-10-13-36-19-26(25)24-9-7-22(31(34)42)17-28(24)38-32/h1-10,13,16-17,19,35H,11-12,14-15,18H2,(H2,34,42)(H,37,38)(H,39,40,41)
InChIKeyLLFOCYMCJIOCAL-UHFFFAOYSA-N
MW577.09 g/mol
LogP5.31
Rot. Bonds11

About 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 171066338) has the molecular formula C32H29ClN8O and a molecular weight of 577.09 g/mol. Its IUPAC name is 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
PubChem CID171066338
Molecular FormulaC32H29ClN8O
Molecular Weight577.09 g/mol
Exact Mass576.22
IUPAC Name5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(-c4ccccc4)c(Cl)c3)n1)c1ccncc12
InChIInChI=1S/C32H29ClN8O/c33-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-35-14-11-29-39-30(41-40-29)12-15-37-32-25-10-13-36-19-26(25)24-9-7-22(31(34)42)17-28(24)38-32/h1-10,13,16-17,19,35H,11-12,14-15,18H2,(H2,34,42)(H,37,38)(H,39,40,41)
InChIKeyLLFOCYMCJIOCAL-UHFFFAOYSA-N
XLogP5.31
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 55.31
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The IUPAC name of 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 171066338) is 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.
What is the SMILES notation for 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The canonical SMILES for 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is NC(=O)c1ccc2c(c1)nc(NCCc1n[nH]c(CCNCc3ccc(-c4ccccc4)c(Cl)c3)n1)c1ccncc12.
What is the InChIKey of 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
The InChIKey is LLFOCYMCJIOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN8O/c33-27-16-20(6-8-23(27)21-4-2-1-3-5-21)18-35-14-11-29-39-30(41-40-29)12-15-37-32-25-10-13-36-19-26(25)24-9-7-22(31(34)42)17-28(24)38-32/h1-10,13,16-17,19,35H,11-12,14-15,18H2,(H2,34,42)(H,37,38)(H,39,40,41).
What are the key properties of 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?
5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 577.09 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]-1H-1,2,4-triazol-3-yl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 171066338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).