prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate

C23H22N2O4 — CID 101057887

IUPACprop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
SMILESC=CCOC(=O)C1=C2c3cc4ccccc4nc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C23H22N2O4/c1-3-10-29-23(28)21-19-14(20-18(12(2)26)22(27)25(20)21)8-9-17-15(19)11-13-6-4-5-7-16(13)24-17/h3-7,11-12,14,18,20,26H,1,8-10H2,2H3/t12-,14-,18-,20-/m1/s1
InChIKeyZXJYOHMOQJIRSF-OKMFHSMYSA-N
MW390.44 g/mol
LogP2.46
Rot. Bonds4

About prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate

prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate (PubChem CID 101057887) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
PubChem CID101057887
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameprop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
SMILESC=CCOC(=O)C1=C2c3cc4ccccc4nc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C23H22N2O4/c1-3-10-29-23(28)21-19-14(20-18(12(2)26)22(27)25(20)21)8-9-17-15(19)11-13-6-4-5-7-16(13)24-17/h3-7,11-12,14,18,20,26H,1,8-10H2,2H3/t12-,14-,18-,20-/m1/s1
InChIKeyZXJYOHMOQJIRSF-OKMFHSMYSA-N
XLogP2.46
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
CID 23666833
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
CID 15238330
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
prop-2-enyl (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70430704
prop-2-enyl (1S,2S,3S,8S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-[3-(1,2,4-triazol-1-yl)propyl]-11-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 10916430
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(10R,11R,12S)-13-oxo-12-[(1R)-1-trimethylsilyloxyethyl]-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2,4,6-tetraene-15-carboxylic acid
CID 139819652
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-methyl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592503
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714171
prop-2-enyl quinoline-3-carboxylate
CID 54359165
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The IUPAC name of prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate (CID 101057887) is prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate.
What is the SMILES notation for prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The canonical SMILES for prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate is C=CCOC(=O)C1=C2c3cc4ccccc4nc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The InChIKey is ZXJYOHMOQJIRSF-OKMFHSMYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-3-10-29-23(28)21-19-14(20-18(12(2)26)22(27)25(20)21)8-9-17-15(19)11-13-6-4-5-7-16(13)24-17/h3-7,11-12,14,18,20,26H,1,8-10H2,2H3/t12-,14-,18-,20-/m1/s1.
What are the key properties of prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate is sourced from PubChem (CID 101057887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).