(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

C20H30N2O — CID 5294399

IUPAC(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESC[C@]12Cc3cn[nH]c3CC1CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C20H30N2O/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/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13?,14?,15?,16?,18?,19-,20-/m0/s1
InChIKeyGZCJWTCFQKPYQN-YEOBYHGESA-N
MW314.47 g/mol
LogP3.73
Rot. Bonds

About (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (PubChem CID 5294399) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.

Molecular Properties

Compound Name(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
PubChem CID5294399
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESC[C@]12Cc3cn[nH]c3CC1CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C20H30N2O/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/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13?,14?,15?,16?,18?,19-,20-/m0/s1
InChIKeyGZCJWTCFQKPYQN-YEOBYHGESA-N
XLogP3.73
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-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 (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The IUPAC name of (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (CID 5294399) is (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.
What is the SMILES notation for (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The canonical SMILES for (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is C[C@]12Cc3cn[nH]c3CC1CCC1C2CC[C@]2(C)C(O)CCC12.
What is the InChIKey of (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The InChIKey is GZCJWTCFQKPYQN-YEOBYHGESA-N. The full InChI is InChI=1S/C20H30N2O/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/h11,13-16,18,23H,3-10H2,1-2H3,(H,21,22)/t13?,14?,15?,16?,18?,19-,20-/m0/s1.
What are the key properties of (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
(2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol has a molecular weight of 314.47 g/mol, XLogP of 3.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is sourced from PubChem (CID 5294399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).