(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene

C25H39N — CID 168954382

IUPAC(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
SMILESC[C@]12CCC3[C@@H](CC=C4CCCC[C@@]43C)C1CC1C2CC2CCCCN21
InChIInChI=1S/C25H39N/c1-24-12-5-3-7-17(24)9-10-19-20(24)11-13-25(2)21(19)16-23-22(25)15-18-8-4-6-14-26(18)23/h9,18-23H,3-8,10-16H2,1-2H3/t18?,19-,20?,21?,22?,23?,24+,25+/m1/s1
InChIKeyLTAPXAVSIOLCFN-YVJVAJHRSA-N
MW353.59 g/mol
LogP6.19
Rot. Bonds

About (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene

(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene (PubChem CID 168954382) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene.

Molecular Properties

Compound Name(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
PubChem CID168954382
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene
SMILESC[C@]12CCC3[C@@H](CC=C4CCCC[C@@]43C)C1CC1C2CC2CCCCN21
InChIInChI=1S/C25H39N/c1-24-12-5-3-7-17(24)9-10-19-20(24)11-13-25(2)21(19)16-23-22(25)15-18-8-4-6-14-26(18)23/h9,18-23H,3-8,10-16H2,1-2H3/t18?,19-,20?,21?,22?,23?,24+,25+/m1/s1
InChIKeyLTAPXAVSIOLCFN-YVJVAJHRSA-N
XLogP6.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 141017885
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91569208
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
ethane;16-ethyl-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142955318
(8S,9S,10R,13S,14S,16S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70148049

Frequently Asked Questions

What is the IUPAC name of (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene?
The IUPAC name of (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene (CID 168954382) is (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene.
What is the SMILES notation for (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene?
The canonical SMILES for (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene is C[C@]12CCC3[C@@H](CC=C4CCCC[C@@]43C)C1CC1C2CC2CCCCN21.
What is the InChIKey of (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene?
The InChIKey is LTAPXAVSIOLCFN-YVJVAJHRSA-N. The full InChI is InChI=1S/C25H39N/c1-24-12-5-3-7-17(24)9-10-19-20(24)11-13-25(2)21(19)16-23-22(25)15-18-8-4-6-14-26(18)23/h9,18-23H,3-8,10-16H2,1-2H3/t18?,19-,20?,21?,22?,23?,24+,25+/m1/s1.
What are the key properties of (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene?
(2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene has a molecular weight of 353.59 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,14S)-10,14-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-ene is sourced from PubChem (CID 168954382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).