(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

C20H28N2O — CID 125181411

IUPAC(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=Cc5[nH]ncc5C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H28N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h9,11,14-16,18,23H,3-8,10H2,1-2H3,(H,21,22)/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyTZVXVVYNTVBMQS-GJCUDGATSA-N
MW312.46 g/mol
LogP3.95
Rot. Bonds

About (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol (PubChem CID 125181411) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
PubChem CID125181411
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=Cc5[nH]ncc5C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H28N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h9,11,14-16,18,23H,3-8,10H2,1-2H3,(H,21,22)/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKeyTZVXVVYNTVBMQS-GJCUDGATSA-N
XLogP3.95
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol (CID 125181411) is (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4=Cc5[nH]ncc5C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol?
The InChIKey is TZVXVVYNTVBMQS-GJCUDGATSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h9,11,14-16,18,23H,3-8,10H2,1-2H3,(H,21,22)/t14-,15-,16-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol?
(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol has a molecular weight of 312.46 g/mol, XLogP of 3.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol is sourced from PubChem (CID 125181411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).