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

C21H32N2O — CID 90476982

IUPAC(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILES[2H]C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1/i3D3
InChIKeyLKAJKIOFIWVMDJ-ODIQZFBKSA-N
MW331.52 g/mol
LogP4.12
Rot. Bonds1

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

(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (PubChem CID 90476982) has the molecular formula C21H32N2O and a molecular weight of 331.52 g/mol. Its IUPAC name is (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.

Molecular Properties

Compound Name(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
PubChem CID90476982
Molecular FormulaC21H32N2O
Molecular Weight331.52 g/mol
Exact Mass331.27
IUPAC Name(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILES[2H]C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1/i3D3
InChIKeyLKAJKIOFIWVMDJ-ODIQZFBKSA-N
XLogP4.12
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-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 (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The IUPAC name of (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (CID 90476982) is (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-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 (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The canonical SMILES for (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is [2H]C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The InChIKey is LKAJKIOFIWVMDJ-ODIQZFBKSA-N. The full InChI is InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1/i3D3.
What are the key properties of (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol has a molecular weight of 331.52 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(trideuteriomethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is sourced from PubChem (CID 90476982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).