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

C18H26N2O — CID 67978933

IUPAC(17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESO[C@H]1CCC2C3CCC4Cc5[nH]ncc5CC4C3CCC21
InChIInChI=1S/C18H26N2O/c21-18-6-5-13-12-2-1-10-8-17-11(9-19-20-17)7-16(10)14(12)3-4-15(13)18/h9-10,12-16,18,21H,1-8H2,(H,19,20)/t10?,12?,13?,14?,15?,16?,18-/m0/s1
InChIKeyKCFABGQHLGKLBV-NCGIIZSPSA-N
MW286.42 g/mol
LogP2.95
Rot. Bonds

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

(17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (PubChem CID 67978933) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.

Molecular Properties

Compound Name(17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
PubChem CID67978933
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESO[C@H]1CCC2C3CCC4Cc5[nH]ncc5CC4C3CCC21
InChIInChI=1S/C18H26N2O/c21-18-6-5-13-12-2-1-10-8-17-11(9-19-20-17)7-16(10)14(12)3-4-15(13)18/h9-10,12-16,18,21H,1-8H2,(H,19,20)/t10?,12?,13?,14?,15?,16?,18-/m0/s1
InChIKeyKCFABGQHLGKLBV-NCGIIZSPSA-N
XLogP2.95
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The IUPAC name of (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (CID 67978933) is (17S)-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 (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The canonical SMILES for (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is O[C@H]1CCC2C3CCC4Cc5[nH]ncc5CC4C3CCC21.
What is the InChIKey of (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The InChIKey is KCFABGQHLGKLBV-NCGIIZSPSA-N. The full InChI is InChI=1S/C18H26N2O/c21-18-6-5-13-12-2-1-10-8-17-11(9-19-20-17)7-16(10)14(12)3-4-15(13)18/h9-10,12-16,18,21H,1-8H2,(H,19,20)/t10?,12?,13?,14?,15?,16?,18-/m0/s1.
What are the key properties of (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
(17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol has a molecular weight of 286.42 g/mol, XLogP of 2.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is sourced from PubChem (CID 67978933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).