(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol

C22H36N2O — CID 98575050

IUPAC(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol
SMILESC[C@]12CC[C@@H]3NCCCN3C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H36N2O/c1-20-10-9-19-23-13-4-14-24(19)18(20)6-5-15-16(20)7-11-21(2)17(15)8-12-22(21,3)25/h6,15-17,19,23,25H,4-5,7-14H2,1-3H3/t15-,16+,17-,19-,20-,21-,22-/m1/s1
InChIKeyVTUJCRYRYIZIRS-DNAOUPSLSA-N
MW344.54 g/mol
LogP3.89
Rot. Bonds

About (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol

(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol (PubChem CID 98575050) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol.

Molecular Properties

Compound Name(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol
PubChem CID98575050
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol
SMILESC[C@]12CC[C@@H]3NCCCN3C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H36N2O/c1-20-10-9-19-23-13-4-14-24(19)18(20)6-5-15-16(20)7-11-21(2)17(15)8-12-22(21,3)25/h6,15-17,19,23,25H,4-5,7-14H2,1-3H3/t15-,16+,17-,19-,20-,21-,22-/m1/s1
InChIKeyVTUJCRYRYIZIRS-DNAOUPSLSA-N
XLogP3.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol with MolForge

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Related Compounds

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2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
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(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol?
The IUPAC name of (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol (CID 98575050) is (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol.
What is the SMILES notation for (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol?
The canonical SMILES for (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol is C[C@]12CC[C@@H]3NCCCN3C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol?
The InChIKey is VTUJCRYRYIZIRS-DNAOUPSLSA-N. The full InChI is InChI=1S/C22H36N2O/c1-20-10-9-19-23-13-4-14-24(19)18(20)6-5-15-16(20)7-11-21(2)17(15)8-12-22(21,3)25/h6,15-17,19,23,25H,4-5,7-14H2,1-3H3/t15-,16+,17-,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol?
(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol has a molecular weight of 344.54 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol is sourced from PubChem (CID 98575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).