5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C22H22N4O3S — CID 54358455

IUPAC5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc([C@H]2CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-16-5-2-4-14(12-16)15-7-9-25(13-15)10-11-26-21(27)20-19(24-22(26)28)18-17(30-20)6-3-8-23-18/h2-6,8,12,15H,7,9-11,13H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyUKTUDJVRMIPFPE-HNNXBMFYSA-N
MW422.51 g/mol
LogP2.80
Rot. Bonds5

About 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 54358455) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID54358455
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc([C@H]2CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C2)c1
InChIInChI=1S/C22H22N4O3S/c1-29-16-5-2-4-14(12-16)15-7-9-25(13-15)10-11-26-21(27)20-19(24-22(26)28)18-17(30-20)6-3-8-23-18/h2-6,8,12,15H,7,9-11,13H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyUKTUDJVRMIPFPE-HNNXBMFYSA-N
XLogP2.80
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 54358455) is 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cccc([C@H]2CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C2)c1.
What is the InChIKey of 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is UKTUDJVRMIPFPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-29-16-5-2-4-14(12-16)15-7-9-25(13-15)10-11-26-21(27)20-19(24-22(26)28)18-17(30-20)6-3-8-23-18/h2-6,8,12,15H,7,9-11,13H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 422.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 54358455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).