[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone

C29H33N5O — CID 123338852

IUPAC[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(CCc3ccnc4c(N)nc5cc(C)ccc5c34)c(C)c2)CC1
InChIInChI=1S/C29H33N5O/c1-4-33-13-15-34(16-14-33)29(35)23-9-7-21(20(3)18-23)6-8-22-11-12-31-27-26(22)24-10-5-19(2)17-25(24)32-28(27)30/h5,7,9-12,17-18H,4,6,8,13-16H2,1-3H3,(H2,30,32)
InChIKeyNVVAFWGYRREGSY-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.54
Rot. Bonds5

About [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone

[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 123338852) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID123338852
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(CCc3ccnc4c(N)nc5cc(C)ccc5c34)c(C)c2)CC1
InChIInChI=1S/C29H33N5O/c1-4-33-13-15-34(16-14-33)29(35)23-9-7-21(20(3)18-23)6-8-22-11-12-31-27-26(22)24-10-5-19(2)17-25(24)32-28(27)30/h5,7,9-12,17-18H,4,6,8,13-16H2,1-3H3,(H2,30,32)
InChIKeyNVVAFWGYRREGSY-UHFFFAOYSA-N
XLogP4.54
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775
[2-(2,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254064
(4-ethylpiperazin-1-yl)-[3-methyl-4-(methylamino)phenyl]methanone
CID 63209664
[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109084137
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
(4-ethylpiperazin-1-yl)-[2-(2-methoxy-5-methylanilino)-4-pyridinyl]methanone
CID 109168685
(4-ethylpiperazin-1-yl)-pyrido[2,3-b]pyrazin-8-ylmethanone
CID 139018091
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone (CID 123338852) is [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(CCc3ccnc4c(N)nc5cc(C)ccc5c34)c(C)c2)CC1.
What is the InChIKey of [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NVVAFWGYRREGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-4-33-13-15-34(16-14-33)29(35)23-9-7-21(20(3)18-23)6-8-22-11-12-31-27-26(22)24-10-5-19(2)17-25(24)32-28(27)30/h5,7,9-12,17-18H,4,6,8,13-16H2,1-3H3,(H2,30,32).
What are the key properties of [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 467.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-1-yl)ethyl]-3-methylphenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 123338852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).