11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C22H23N5O3S — CID 53199382

IUPAC11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCc4ccccc4C3)nc12
InChIInChI=1S/C22H23N5O3S/c1-14(2)11-25-20(29)19-17(8-10-31-19)27-21(25)23-26(22(27)30)13-18(28)24-9-7-15-5-3-4-6-16(15)12-24/h3-6,8,10,14H,7,9,11-13H2,1-2H3
InChIKeyKOEYTHXSKKYQLE-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.11
Rot. Bonds4

About 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53199382) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53199382
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCc4ccccc4C3)nc12
InChIInChI=1S/C22H23N5O3S/c1-14(2)11-25-20(29)19-17(8-10-31-19)27-21(25)23-26(22(27)30)13-18(28)24-9-7-15-5-3-4-6-16(15)12-24/h3-6,8,10,14H,7,9,11-13H2,1-2H3
InChIKeyKOEYTHXSKKYQLE-UHFFFAOYSA-N
XLogP2.11
TPSA81.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336
11-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074687
N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
CID 53199261
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199227
2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
CID 53199588
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
N-tert-butyl-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199516
8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074628
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide
CID 53199398

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53199382) is 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(=O)N3CCc4ccccc4C3)nc12.
What is the InChIKey of 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is KOEYTHXSKKYQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-14(2)11-25-20(29)19-17(8-10-31-19)27-21(25)23-26(22(27)30)13-18(28)24-9-7-15-5-3-4-6-16(15)12-24/h3-6,8,10,14H,7,9,11-13H2,1-2H3.
What are the key properties of 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 437.53 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-(2-methylpropyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53199382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).