(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol

C21H32N2O2 — CID 53477768

IUPAC(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol
SMILESC[C@]12Cc3cn[nH]c3[C@H](O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1
InChIKeyOCUSYXNRARMJHS-SUVJOWDWSA-N
MW344.50 g/mol
LogP3.61
Rot. Bonds

About (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol

(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol (PubChem CID 53477768) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol.

Molecular Properties

Compound Name(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol
PubChem CID53477768
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol
SMILESC[C@]12Cc3cn[nH]c3[C@H](O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1
InChIKeyOCUSYXNRARMJHS-SUVJOWDWSA-N
XLogP3.61
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol?
The IUPAC name of (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol (CID 53477768) is (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol.
What is the SMILES notation for (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol?
The canonical SMILES for (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol is C[C@]12Cc3cn[nH]c3[C@H](O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol?
The InChIKey is OCUSYXNRARMJHS-SUVJOWDWSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol?
(1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol has a molecular weight of 344.50 g/mol, XLogP of 3.61, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,17-diol is sourced from PubChem (CID 53477768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).