(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

C28H31NO4 — CID 142631309

IUPAC(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESC=Cc1ccc2c(c1)[C@H]1CC[C@]2(c2ccccc2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]12C(=O)O
InChIInChI=1S/C28H31NO4/c1-5-18-11-12-21-20(15-18)22-13-14-27(21,19-9-7-6-8-10-19)23-16-29(17-28(22,23)24(30)31)25(32)33-26(2,3)4/h5-12,15,22-23H,1,13-14,16-17H2,2-4H3,(H,30,31)/t22-,23+,27-,28+/m1/s1
InChIKeyNJJIZXVXJKZHLP-LXEIEBNOSA-N
MW445.56 g/mol
LogP5.44
Rot. Bonds3

About (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid

(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (PubChem CID 142631309) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
PubChem CID142631309
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
SMILESC=Cc1ccc2c(c1)[C@H]1CC[C@]2(c2ccccc2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]12C(=O)O
InChIInChI=1S/C28H31NO4/c1-5-18-11-12-21-20(15-18)22-13-14-27(21,19-9-7-6-8-10-19)23-16-29(17-28(22,23)24(30)31)25(32)33-26(2,3)4/h5-12,15,22-23H,1,13-14,16-17H2,2-4H3,(H,30,31)/t22-,23+,27-,28+/m1/s1
InChIKeyNJJIZXVXJKZHLP-LXEIEBNOSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid with MolForge

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Related Compounds

methyl 5-ethenyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 151047528
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
CID 135078914
tert-butyl 5-ethenyl-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170063972
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
CID 57167112
tert-butyl (5R,9S)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 124518790
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The IUPAC name of (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid (CID 142631309) is (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid.
What is the SMILES notation for (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The canonical SMILES for (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is C=Cc1ccc2c(c1)[C@H]1CC[C@]2(c2ccccc2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]12C(=O)O.
What is the InChIKey of (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
The InChIKey is NJJIZXVXJKZHLP-LXEIEBNOSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-18-11-12-21-20(15-18)22-13-14-27(21,19-9-7-6-8-10-19)23-16-29(17-28(22,23)24(30)31)25(32)33-26(2,3)4/h5-12,15,22-23H,1,13-14,16-17H2,2-4H3,(H,30,31)/t22-,23+,27-,28+/m1/s1.
What are the key properties of (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid?
(1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,13S)-5-ethenyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid is sourced from PubChem (CID 142631309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).