3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide

C35H31N5O2 — CID 90873299

IUPAC3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N(C)C(=O)C=Cc1cnc2c(c1)CC(N=C(c1ccccc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C35H31N5O2/c1-23(29-22-36-30-16-10-9-15-28(29)30)40(2)32(41)18-17-24-19-27-20-31(35(42)39-34(27)37-21-24)38-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-19,21-23,31,36H,20H2,1-2H3,(H,37,39,42)
InChIKeyRTNAPCMESQSVSO-UHFFFAOYSA-N
MW553.67 g/mol
LogP6.20
Rot. Bonds7

About 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide

3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide (PubChem CID 90873299) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide
PubChem CID90873299
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1c[nH]c2ccccc12)N(C)C(=O)C=Cc1cnc2c(c1)CC(N=C(c1ccccc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C35H31N5O2/c1-23(29-22-36-30-16-10-9-15-28(29)30)40(2)32(41)18-17-24-19-27-20-31(35(42)39-34(27)37-21-24)38-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-19,21-23,31,36H,20H2,1-2H3,(H,37,39,42)
InChIKeyRTNAPCMESQSVSO-UHFFFAOYSA-N
XLogP6.20
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
CID 76670733
N-[3-hydroxy-1-(1H-indol-3-yl)propyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66780749
(E)-N-methyl-N-[1-(4-methyl-1H-indol-3-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 22139139
(E)-3-(6-amino-3-pyridinyl)-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide
CID 22593705
(E)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966425
N-[1-(1H-indol-6-yl)ethyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66967113
methyl 6-[3-[methyl-[(1-methylindol-3-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 66905339
N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-N-[(3-propan-2-yl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 66967669
(E)-3-[6-(2-aminoethylamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 164917773
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
(E)-3-(6-amino-3-pyridinyl)-N-methyl-N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]prop-2-enamide
CID 66780654
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)-N-methyl-N-(3-phenylpent-3-enyl)prop-2-enamide
CID 123300766

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide (CID 90873299) is 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide is CC(c1c[nH]c2ccccc12)N(C)C(=O)C=Cc1cnc2c(c1)CC(N=C(c1ccccc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide?
The InChIKey is RTNAPCMESQSVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-23(29-22-36-30-16-10-9-15-28(29)30)40(2)32(41)18-17-24-19-27-20-31(35(42)39-34(27)37-21-24)38-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-19,21-23,31,36H,20H2,1-2H3,(H,37,39,42).
What are the key properties of 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide?
3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide has a molecular weight of 553.67 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzhydrylideneamino)-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl]-N-[1-(1H-indol-3-yl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 90873299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).