N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide

C27H28N4O3 — CID 24956692

IUPACN-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C)c(-c3cc4cnc(CCN)cc4n(CCO)c3=O)c2)c1
InChIInChI=1S/C27H28N4O3/c1-17-4-3-5-19(12-17)26(33)30-22-7-6-18(2)23(14-22)24-13-20-16-29-21(8-9-28)15-25(20)31(10-11-32)27(24)34/h3-7,12-16,32H,8-11,28H2,1-2H3,(H,30,33)
InChIKeyHZFJCYZJBQQJNL-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.43
Rot. Bonds7

About N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide

N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide (PubChem CID 24956692) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide
PubChem CID24956692
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C)c(-c3cc4cnc(CCN)cc4n(CCO)c3=O)c2)c1
InChIInChI=1S/C27H28N4O3/c1-17-4-3-5-19(12-17)26(33)30-22-7-6-18(2)23(14-22)24-13-20-16-29-21(8-9-28)15-25(20)31(10-11-32)27(24)34/h3-7,12-16,32H,8-11,28H2,1-2H3,(H,30,33)
InChIKeyHZFJCYZJBQQJNL-UHFFFAOYSA-N
XLogP3.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[7-(3-aminopropyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-chlorobenzamide
CID 24956693
ethane;N-[4-methyl-3-(1-methyl-2-oxo-7-propyl-1,6-naphthyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 143662267
N-[4-methyl-3-[1-methyl-2-oxo-7-(2-pyridin-4-ylethyl)-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 24952423
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3,4-dimethylbenzamide
CID 59212337
3-methyl-N-[4-methyl-3-[7-methyl-2-(methylamino)-8-oxopyrido[3,4-d]pyrimidin-6-yl]phenyl]benzamide
CID 164756372
N-[3-[7-[3-(dimethylamino)propylamino]-1-methyl-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59833794
3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methyl-N-(6-methyl-3-pyridinyl)benzamide
CID 59212346
N-[4-(aminomethyl)-3-(7-chloro-1-methyl-2-oxo-1,6-naphthyridin-3-yl)phenyl]benzamide
CID 174591274
N-[4-methyl-3-[1-methyl-2-oxo-7-[3-(prop-1-en-2-ylamino)anilino]-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143032078
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]pyridine-2-carboxamide
CID 59212447
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-1-(2-fluoroethyl)imidazole-2-carboxamide
CID 59212546
N-(1,3-benzothiazol-6-yl)-3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylbenzamide
CID 59212370

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide (CID 24956692) is N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C)c(-c3cc4cnc(CCN)cc4n(CCO)c3=O)c2)c1.
What is the InChIKey of N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide?
The InChIKey is HZFJCYZJBQQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-17-4-3-5-19(12-17)26(33)30-22-7-6-18(2)23(14-22)24-13-20-16-29-21(8-9-28)15-25(20)31(10-11-32)27(24)34/h3-7,12-16,32H,8-11,28H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide?
N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide has a molecular weight of 456.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(2-aminoethyl)-1-(2-hydroxyethyl)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]-3-methylbenzamide is sourced from PubChem (CID 24956692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).