2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone

C18H24N4O3S — CID 124794721

IUPAC2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
SMILESO=C(CC1CC1)N1C[C@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C18H24N4O3S/c23-16(7-12-3-4-12)22-9-14-15(10-22)26(24,25)11-13-8-19-18(20-17(13)14)21-5-1-2-6-21/h8,12,14-15H,1-7,9-11H2/t14-,15+/m1/s1
InChIKeySQTDHYLQRWDGAI-CABCVRRESA-N
MW376.48 g/mol
LogP1.10
Rot. Bonds3

About 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone

2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone (PubChem CID 124794721) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
PubChem CID124794721
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
SMILESO=C(CC1CC1)N1C[C@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C18H24N4O3S/c23-16(7-12-3-4-12)22-9-14-15(10-22)26(24,25)11-13-8-19-18(20-17(13)14)21-5-1-2-6-21/h8,12,14-15H,1-7,9-11H2/t14-,15+/m1/s1
InChIKeySQTDHYLQRWDGAI-CABCVRRESA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone with MolForge

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Related Compounds

3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
CID 124823909
N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
CID 133136992
2-cyclopentyl-1-[4-[2-(4-methylpiperazin-1-yl)-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95798538
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690525
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172891059
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172881124
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
(5-cyclopropyl-1,2-oxazol-3-yl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690643
2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
CID 131689661
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone (CID 124794721) is 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone is O=C(CC1CC1)N1C[C@H]2c3nc(N4CCCC4)ncc3CS(=O)(=O)[C@H]2C1.
What is the InChIKey of 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone?
The InChIKey is SQTDHYLQRWDGAI-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-16(7-12-3-4-12)22-9-14-15(10-22)26(24,25)11-13-8-19-18(20-17(13)14)21-5-1-2-6-21/h8,12,14-15H,1-7,9-11H2/t14-,15+/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone?
2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone has a molecular weight of 376.48 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone is sourced from PubChem (CID 124794721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).