[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

C28H34N2O2 — CID 131881466

IUPAC[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3N(c4ccccc4)[C@]32C#N)C1
InChIInChI=1S/C28H34N2O2/c1-18(31)32-21-11-13-26(2)19(15-21)9-10-22-23(26)12-14-27(3)24(22)16-25-28(27,17-29)30(25)20-7-5-4-6-8-20/h4-9,21-25H,10-16H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+,30?/m0/s1
InChIKeyDJHLDAFCPAEUNN-AGMNXDBHSA-N
MW430.59 g/mol
LogP5.64
Rot. Bonds2

About [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate

[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (PubChem CID 131881466) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
PubChem CID131881466
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3N(c4ccccc4)[C@]32C#N)C1
InChIInChI=1S/C28H34N2O2/c1-18(31)32-21-11-13-26(2)19(15-21)9-10-22-23(26)12-14-27(3)24(22)16-25-28(27,17-29)30(25)20-7-5-4-6-8-20/h4-9,21-25H,10-16H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+,30?/m0/s1
InChIKeyDJHLDAFCPAEUNN-AGMNXDBHSA-N
XLogP5.64
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate with MolForge

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Related Compounds

[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124768834
[(3S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162941768
(8-acetyl-9,13-dimethyl-5-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,18-dien-16-yl) acetate
CID 72763381
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572254
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The IUPAC name of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate (CID 131881466) is [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The canonical SMILES for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3N(c4ccccc4)[C@]32C#N)C1.
What is the InChIKey of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
The InChIKey is DJHLDAFCPAEUNN-AGMNXDBHSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-18(31)32-21-11-13-26(2)19(15-21)9-10-22-23(26)12-14-27(3)24(22)16-25-28(27,17-29)30(25)20-7-5-4-6-8-20/h4-9,21-25H,10-16H2,1-3H3/t21-,22+,23-,24-,25+,26-,27-,28+,30?/m0/s1.
What are the key properties of [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate?
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate has a molecular weight of 430.59 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,7S,10S,11R,14S)-6-cyano-7,11-dimethyl-5-phenyl-5-azapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate is sourced from PubChem (CID 131881466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).