ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

C32H33N3O2 — CID 160722009

IUPACethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1.CC.CC
InChIInChI=1S/C28H21N3O2.2C2H6/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19;2*1-2/h3-18H,1H2,2H3;2*1-2H3
InChIKeyRTFMJYZMQURAPY-UHFFFAOYSA-N
MW491.64 g/mol
LogP7.41
Rot. Bonds4

About ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (PubChem CID 160722009) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
PubChem CID160722009
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Nameethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1.CC.CC
InChIInChI=1S/C28H21N3O2.2C2H6/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19;2*1-2/h3-18H,1H2,2H3;2*1-2H3
InChIKeyRTFMJYZMQURAPY-UHFFFAOYSA-N
XLogP7.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
CID 118346196
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 155367877
N-[3-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 118346194
1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 58525137
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 51358113
9-[4-(2,2-dimethylpropylsulfonyl)phenyl]-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 146935338
9-methyl-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one
CID 118148085
9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
CID 138486204
9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
CID 155733846
9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525099
1-[4-methyl-3-[1-(oxiran-2-yl)prop-2-enylideneamino]phenyl]-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123792199
N-[5-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]prop-2-enamide
CID 71554638

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (CID 160722009) is ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is C=CC(=O)N(C)c1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccccc5)cc4c32)c1.CC.CC.
What is the InChIKey of ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The InChIKey is RTFMJYZMQURAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2.2C2H6/c1-3-26(32)30(2)22-10-7-11-23(17-22)31-27(33)15-13-21-18-29-25-14-12-20(16-24(25)28(21)31)19-8-5-4-6-9-19;2*1-2/h3-18H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide has a molecular weight of 491.64 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[3-(2-oxo-9-phenylbenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).