(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione

C19H25NO2 — CID 10086122

IUPAC(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC(=O)C=C1[C@H]1N[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO2/c1-18-7-5-10(21)9-13(18)16-17(20-16)15-11-3-4-14(22)19(11,2)8-6-12(15)18/h9,11-12,15-17,20H,3-8H2,1-2H3/t11-,12-,15-,16+,17-,18+,19-/m0/s1
InChIKeyRHTKJKHMCSMPIQ-OZWALMNPSA-N
MW299.41 g/mol
LogP2.65
Rot. Bonds

About (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione

(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione (PubChem CID 10086122) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione.

Molecular Properties

Compound Name(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
PubChem CID10086122
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
SMILESC[C@]12CCC(=O)C=C1[C@H]1N[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO2/c1-18-7-5-10(21)9-13(18)16-17(20-16)15-11-3-4-14(22)19(11,2)8-6-12(15)18/h9,11-12,15-17,20H,3-8H2,1-2H3/t11-,12-,15-,16+,17-,18+,19-/m0/s1
InChIKeyRHTKJKHMCSMPIQ-OZWALMNPSA-N
XLogP2.65
TPSA56.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione with MolForge

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Related Compounds

(1R,10R,11S,14S,18S)-3,3-difluoro-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 171343487
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 46939058
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(6S,8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10022433
(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-6-yl] butanoate
CID 10499552

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The IUPAC name of (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione (CID 10086122) is (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione.
What is the SMILES notation for (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The canonical SMILES for (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione is C[C@]12CCC(=O)C=C1[C@H]1N[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
The InChIKey is RHTKJKHMCSMPIQ-OZWALMNPSA-N. The full InChI is InChI=1S/C19H25NO2/c1-18-7-5-10(21)9-13(18)16-17(20-16)15-11-3-4-14(22)19(11,2)8-6-12(15)18/h9,11-12,15-17,20H,3-8H2,1-2H3/t11-,12-,15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione?
(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione has a molecular weight of 299.41 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione is sourced from PubChem (CID 10086122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).