(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid

C15H20N2O3 — CID 82521986

IUPAC(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CN(C)CC2
InChIInChI=1S/C15H20N2O3/c1-10(2)17-13-6-7-16(3)9-12(13)8-11(15(17)20)4-5-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyMCSUKFYAAGFUGT-SNAWJCMRSA-N
MW276.34 g/mol
LogP1.51
Rot. Bonds3

About (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid

(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid (PubChem CID 82521986) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
PubChem CID82521986
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CN(C)CC2
InChIInChI=1S/C15H20N2O3/c1-10(2)17-13-6-7-16(3)9-12(13)8-11(15(17)20)4-5-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyMCSUKFYAAGFUGT-SNAWJCMRSA-N
XLogP1.51
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-3-(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82522082
(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
CID 82523188
3-acetyl-6-methyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521987
(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
CID 116985655
3-[(cyclopentylamino)methyl]-6-methyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82522000
6-methyl-2-oxo-1-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 82522043
3-(chloromethyl)-6-ethyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521582
2-(1,5-dimethyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)acetic acid
CID 82395377
1-butan-2-yl-6-methyl-3-[(propan-2-ylamino)methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521892
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521693
3-(1-aminoethyl)-6-ethyl-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid (CID 82521986) is (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid is CC(C)n1c2c(cc(/C=C/C(=O)O)c1=O)CN(C)CC2.
What is the InChIKey of (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
The InChIKey is MCSUKFYAAGFUGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)17-13-6-7-16(3)9-12(13)8-11(15(17)20)4-5-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid?
(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82521986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).