prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate

C26H25NO4 — CID 15223059

IUPACprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3cc(-c4ccccc4)ccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C26H25NO4/c1-3-13-31-26(30)24-22-19(23-21(15(2)28)25(29)27(23)24)12-11-17-9-10-18(14-20(17)22)16-7-5-4-6-8-16/h3-10,14-15,19,21,23,28H,1,11-13H2,2H3/t15-,19-,21-,23-/m1/s1
InChIKeyOGNBJKDMPNOFPG-ZAEYZJMZSA-N
MW415.49 g/mol
LogP3.58
Rot. Bonds5

About prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate

prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate (PubChem CID 15223059) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
PubChem CID15223059
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Nameprop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
SMILESC=CCOC(=O)C1=C2c3cc(-c4ccccc4)ccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C26H25NO4/c1-3-13-31-26(30)24-22-19(23-21(15(2)28)25(29)27(23)24)12-11-17-9-10-18(14-20(17)22)16-7-5-4-6-8-16/h3-10,14-15,19,21,23,28H,1,11-13H2,2H3/t15-,19-,21-,23-/m1/s1
InChIKeyOGNBJKDMPNOFPG-ZAEYZJMZSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-Hydroxyethyl)-3-naphthalen-2-yl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44329658
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73354310
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44309653
sodium (11S,12R,13S)-13-[(1R)-1-hydroxyethyl]-14-oxo-15-azatetracyclo[9.5.0.02,7.012,15]hexadeca-1(16),2,4,6-tetraene-16-carboxylate
CID 44309895
2-(Biaryl)carbapenems
CID 443582
(11S,12R,13S)-13-[(1R)-1-hydroxyethyl]-14-oxo-15-azatetracyclo[9.5.0.02,7.012,15]hexadeca-1(16),2,4,6-tetraene-16-carboxylic acid
CID 44309896
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73354311
Ioehhukouvmzke-qghzaeeisa-
CID 10894009
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-4-[4-(hydroxymethyl)phenyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 9803567
Benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796948
prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159142
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159149

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate?
The IUPAC name of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate (CID 15223059) is prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate.
What is the SMILES notation for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate?
The canonical SMILES for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate is C=CCOC(=O)C1=C2c3cc(-c4ccccc4)ccc3CC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate?
The InChIKey is OGNBJKDMPNOFPG-ZAEYZJMZSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-13-31-26(30)24-22-19(23-21(15(2)28)25(29)27(23)24)12-11-17-9-10-18(14-20(17)22)16-7-5-4-6-8-16/h3-10,14-15,19,21,23,28H,1,11-13H2,2H3/t15-,19-,21-,23-/m1/s1.
What are the key properties of prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate?
prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (10R,11R,12S)-12-[(1R)-1-hydroxyethyl]-13-oxo-4-phenyl-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate is sourced from PubChem (CID 15223059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).