N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

C30H23N3O2 — CID 118346182

IUPACN-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIInChI=1S/C30H23N3O2/c1-3-28(34)32-27-18-24(14-9-20(27)2)33-29(35)16-13-23-19-31-26-15-12-22(17-25(26)30(23)33)11-10-21-7-5-4-6-8-21/h3-19H,1H2,2H3,(H,32,34)/b11-10+
InChIKeyCEJHRMYKGWBHHX-ZHACJKMWSA-N
MW457.53 g/mol
LogP6.14
Rot. Bonds5

About N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide

N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 118346182) has the molecular formula C30H23N3O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
PubChem CID118346182
Molecular FormulaC30H23N3O2
Molecular Weight457.53 g/mol
Exact Mass457.18
IUPAC NameN-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C
InChIInChI=1S/C30H23N3O2/c1-3-28(34)32-27-18-24(14-9-20(27)2)33-29(35)16-13-23-19-31-26-15-12-22(17-25(26)30(23)33)11-10-21-7-5-4-6-8-21/h3-19H,1H2,2H3,(H,32,34)/b11-10+
InChIKeyCEJHRMYKGWBHHX-ZHACJKMWSA-N
XLogP6.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
5-Amino-6-methylquinoline
CID 3022182
Bmx-IN-1
CID 71576693
(R)-tacrine(10)-hupyridone
CID 5326966
SN 6999
CID 149449
Quinolinium dibromide
CID 162087
Acetanilide, 3'-(9-acridinylamino)-
CID 42804
5-Acetylaminoquinoline
CID 162518
1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CID 128904
4-(4-fluorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 9932896
4-(4-fluorophenyl)-N-[8-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436094

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide (CID 118346182) is N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(/C=C/c5ccccc5)cc4c32)ccc1C.
What is the InChIKey of N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is CEJHRMYKGWBHHX-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H23N3O2/c1-3-28(34)32-27-18-24(14-9-20(27)2)33-29(35)16-13-23-19-31-26-15-12-22(17-25(26)30(23)33)11-10-21-7-5-4-6-8-21/h3-19H,1H2,2H3,(H,32,34)/b11-10+.
What are the key properties of N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide?
N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118346182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).