(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

C22H26N4O4S2 — CID 118440179

IUPAC(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN(C)CCCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C22H26N4O4S2/c1-20(12-23)11-22-19(28)25(9-5-8-24(3)4)21(2,32(22)31)18(27)26(22)17(20)14-6-7-15-16(10-14)30-13-29-15/h6-7,10,17H,5,8-9,11,13H2,1-4H3/t17-,20+,21-,22-,32?/m0/s1
InChIKeyRKSVWVGFFCEHQD-BXBGHOTFSA-N
MW474.61 g/mol
LogP1.52
Rot. Bonds5

About (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile

(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (PubChem CID 118440179) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
PubChem CID118440179
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
SMILESCN(C)CCCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S
InChIInChI=1S/C22H26N4O4S2/c1-20(12-23)11-22-19(28)25(9-5-8-24(3)4)21(2,32(22)31)18(27)26(22)17(20)14-6-7-15-16(10-14)30-13-29-15/h6-7,10,17H,5,8-9,11,13H2,1-4H3/t17-,20+,21-,22-,32?/m0/s1
InChIKeyRKSVWVGFFCEHQD-BXBGHOTFSA-N
XLogP1.52
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The IUPAC name of (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile (CID 118440179) is (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile.
What is the SMILES notation for (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The canonical SMILES for (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is CN(C)CCCN1C(=O)[C@@]23C[C@](C)(C#N)[C@H](c4ccc5c(c4)OCO5)N2C(=O)[C@]1(C)S3=S.
What is the InChIKey of (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
The InChIKey is RKSVWVGFFCEHQD-BXBGHOTFSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-20(12-23)11-22-19(28)25(9-5-8-24(3)4)21(2,32(22)31)18(27)26(22)17(20)14-6-7-15-16(10-14)30-13-29-15/h6-7,10,17H,5,8-9,11,13H2,1-4H3/t17-,20+,21-,22-,32?/m0/s1.
What are the key properties of (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile?
(1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile has a molecular weight of 474.61 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-4-(1,3-benzodioxol-5-yl)-8-[3-(dimethylamino)propyl]-3,7-dimethyl-6,9-dioxo-10-sulfanylidene-10λ4-thia-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile is sourced from PubChem (CID 118440179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).