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-enoic acid

C16H18N4O4 — CID 123625625

IUPAC3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
SMILESCC(=O)N1CCN2Cc3cc(C=CC(=O)O)cnc3NC(=O)C2C1
InChIInChI=1S/C16H18N4O4/c1-10(21)19-4-5-20-8-12-6-11(2-3-14(22)23)7-17-15(12)18-16(24)13(20)9-19/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,22,23)(H,17,18,24)
InChIKeyLJYVQYOIBPOHLB-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.16
Rot. Bonds2

About 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-enoic acid

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-enoic acid (PubChem CID 123625625) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 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-enoic acid.

Molecular Properties

Compound Name3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
PubChem CID123625625
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
SMILESCC(=O)N1CCN2Cc3cc(C=CC(=O)O)cnc3NC(=O)C2C1
InChIInChI=1S/C16H18N4O4/c1-10(21)19-4-5-20-8-12-6-11(2-3-14(22)23)7-17-15(12)18-16(24)13(20)9-19/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,22,23)(H,17,18,24)
InChIKeyLJYVQYOIBPOHLB-UHFFFAOYSA-N
XLogP0.16
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-enoic acid with MolForge

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Related Compounds

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
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
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
S-ethyl 10-oxo-5-[(E)-3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carbothioate
CID 129173039
3-(6-methoxycarbonyl-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid
CID 67154713
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
CID 59456909
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
CID 66966559
5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-13-thia-1,7,9-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one
CID 123697344
(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
(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967509
3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967513
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871

Frequently Asked Questions

What is the IUPAC name of 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-enoic acid?
The IUPAC name of 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-enoic acid (CID 123625625) is 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-enoic acid.
What is the SMILES notation for 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-enoic acid?
The canonical SMILES for 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-enoic acid is CC(=O)N1CCN2Cc3cc(C=CC(=O)O)cnc3NC(=O)C2C1.
What is the InChIKey of 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-enoic acid?
The InChIKey is LJYVQYOIBPOHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10(21)19-4-5-20-8-12-6-11(2-3-14(22)23)7-17-15(12)18-16(24)13(20)9-19/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,22,23)(H,17,18,24).
What are the key properties of 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-enoic acid?
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-enoic acid has a molecular weight of 330.34 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-enoic acid is sourced from PubChem (CID 123625625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).