(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate

C30H32N4O10 — CID 159439532

IUPAC(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1Cc2cc(/C=C/C(=O)O)cnc2NC1=O.COC(=O)C1Cc2cc(/C=C/C(=O)OC(C)(C)C)cnc2NC1=O
InChIInChI=1S/C17H20N2O5.C13H12N2O5/c1-17(2,3)24-13(20)6-5-10-7-11-8-12(16(22)23-4)15(21)19-14(11)18-9-10;1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h5-7,9,12H,8H2,1-4H3,(H,18,19,21);2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18)/b6-5+;3-2+
InChIKeyLRZOSMJDSRXPGH-DRSOUCPGSA-N
MW608.60 g/mol
LogP2.18
Rot. Bonds6

About (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate

(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 159439532) has the molecular formula C30H32N4O10 and a molecular weight of 608.60 g/mol. Its IUPAC name is (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
PubChem CID159439532
Molecular FormulaC30H32N4O10
Molecular Weight608.60 g/mol
Exact Mass608.21
IUPAC Name(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)C1Cc2cc(/C=C/C(=O)O)cnc2NC1=O.COC(=O)C1Cc2cc(/C=C/C(=O)OC(C)(C)C)cnc2NC1=O
InChIInChI=1S/C17H20N2O5.C13H12N2O5/c1-17(2,3)24-13(20)6-5-10-7-11-8-12(16(22)23-4)15(21)19-14(11)18-9-10;1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h5-7,9,12H,8H2,1-4H3,(H,18,19,21);2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18)/b6-5+;3-2+
InChIKeyLRZOSMJDSRXPGH-DRSOUCPGSA-N
XLogP2.18
TPSA200.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;tert-butyl (E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoate
CID 160986543
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
tert-butyl 3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate
CID 123418651
tert-butyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 118265013
6-bromo-3-(hydroxymethyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one;methyl 6-bromo-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate
CID 157433547
tert-butyl 3-(8-oxo-3,5,9,11-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),4,6,11,13-pentaen-13-yl)prop-2-enoate
CID 123873958
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
tert-butyl (E)-3-(10-oxo-1,7,9-triazatricyclo[10.4.0.03,8]hexadeca-3(8),4,6-trien-5-yl)prop-2-enoate;ethane
CID 144568182
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate (CID 159439532) is (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate is COC(=O)C1Cc2cc(/C=C/C(=O)O)cnc2NC1=O.COC(=O)C1Cc2cc(/C=C/C(=O)OC(C)(C)C)cnc2NC1=O.
What is the InChIKey of (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is LRZOSMJDSRXPGH-DRSOUCPGSA-N. The full InChI is InChI=1S/C17H20N2O5.C13H12N2O5/c1-17(2,3)24-13(20)6-5-10-7-11-8-12(16(22)23-4)15(21)19-14(11)18-9-10;1-20-13(19)9-5-8-4-7(2-3-10(16)17)6-14-11(8)15-12(9)18/h5-7,9,12H,8H2,1-4H3,(H,18,19,21);2-4,6,9H,5H2,1H3,(H,16,17)(H,14,15,18)/b6-5+;3-2+.
What are the key properties of (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate?
(E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;methyl 6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 159439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).