(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine

C22H34N2 — CID 162981974

IUPAC(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine
SMILESCNC1=CC2=CC[C@@H]3[C@@H](CC[C@]45CN[C@@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1
InChIInChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1
InChIKeyCUBFRIYMPHETLI-JWZGKWLQSA-N
MW326.53 g/mol
LogP4.25
Rot. Bonds1

About (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine

(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine (PubChem CID 162981974) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine
PubChem CID162981974
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine
SMILESCNC1=CC2=CC[C@@H]3[C@@H](CC[C@]45CN[C@@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1
InChIInChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1
InChIKeyCUBFRIYMPHETLI-JWZGKWLQSA-N
XLogP4.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine with MolForge

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Related Compounds

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CID 129209317
(5S,9R,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 5316046
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 54280353
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569
methyl (8S,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 15036063

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine?
The IUPAC name of (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine (CID 162981974) is (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine.
What is the SMILES notation for (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine?
The canonical SMILES for (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine is CNC1=CC2=CC[C@@H]3[C@@H](CC[C@]45CN[C@@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1.
What is the InChIKey of (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine?
The InChIKey is CUBFRIYMPHETLI-JWZGKWLQSA-N. The full InChI is InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine?
(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine has a molecular weight of 326.53 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine is sourced from PubChem (CID 162981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).