(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one

C20H28N2O2 — CID 53237486

IUPAC(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one
SMILESC[C@]12Cc3cn[nH]c3C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-8-7-14-12(13(19)5-6-16(19)23)3-4-15-18(24)17-11(10-21-22-17)9-20(14,15)2/h10,12-16,23H,3-9H2,1-2H3,(H,21,22)/t12-,13-,14-,15-,16-,19-,20+/m0/s1
InChIKeyBPEDWBXBKASWAM-KJXREMBBSA-N
MW328.46 g/mol
LogP3.37
Rot. Bonds

About (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one

(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one (PubChem CID 53237486) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one.

Molecular Properties

Compound Name(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one
PubChem CID53237486
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one
SMILESC[C@]12Cc3cn[nH]c3C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-8-7-14-12(13(19)5-6-16(19)23)3-4-15-18(24)17-11(10-21-22-17)9-20(14,15)2/h10,12-16,23H,3-9H2,1-2H3,(H,21,22)/t12-,13-,14-,15-,16-,19-,20+/m0/s1
InChIKeyBPEDWBXBKASWAM-KJXREMBBSA-N
XLogP3.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one?
The IUPAC name of (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one (CID 53237486) is (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one.
What is the SMILES notation for (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one?
The canonical SMILES for (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one is C[C@]12Cc3cn[nH]c3C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one?
The InChIKey is BPEDWBXBKASWAM-KJXREMBBSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19-8-7-14-12(13(19)5-6-16(19)23)3-4-15-18(24)17-11(10-21-22-17)9-20(14,15)2/h10,12-16,23H,3-9H2,1-2H3,(H,21,22)/t12-,13-,14-,15-,16-,19-,20+/m0/s1.
What are the key properties of (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one?
(1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one has a molecular weight of 328.46 g/mol, XLogP of 3.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-9-one is sourced from PubChem (CID 53237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).