2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile

C26H37N3O3S — CID 70087610

IUPAC2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)SC(C)(C)CN1CCOCC1)NC1CCCCC21
InChIInChI=1S/C26H37N3O3S/c1-5-32-23-14-19-18-8-6-7-9-21(18)28-25(20(19)15-22(23)30-4)24(16-27)33-26(2,3)17-29-10-12-31-13-11-29/h14-15,18,21,28H,5-13,17H2,1-4H3
InChIKeySEZXITGHYPFOHU-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.76
Rot. Bonds7

About 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile

2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile (PubChem CID 70087610) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
PubChem CID70087610
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile
SMILESCCOc1cc2c(cc1OC)C(=C(C#N)SC(C)(C)CN1CCOCC1)NC1CCCCC21
InChIInChI=1S/C26H37N3O3S/c1-5-32-23-14-19-18-8-6-7-9-21(18)28-25(20(19)15-22(23)30-4)24(16-27)33-26(2,3)17-29-10-12-31-13-11-29/h14-15,18,21,28H,5-13,17H2,1-4H3
InChIKeySEZXITGHYPFOHU-UHFFFAOYSA-N
XLogP4.76
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile (CID 70087610) is 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile is CCOc1cc2c(cc1OC)C(=C(C#N)SC(C)(C)CN1CCOCC1)NC1CCCCC21.
What is the InChIKey of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile?
The InChIKey is SEZXITGHYPFOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-5-32-23-14-19-18-8-6-7-9-21(18)28-25(20(19)15-22(23)30-4)24(16-27)33-26(2,3)17-29-10-12-31-13-11-29/h14-15,18,21,28H,5-13,17H2,1-4H3.
What are the key properties of 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile?
2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile has a molecular weight of 471.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene)-2-(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 70087610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).