12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C22H23N5O2S — CID 50761568

IUPAC12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCc4ccccc4C3)nnc12
InChIInChI=1S/C22H23N5O2S/c1-2-11-26-21(29)20-17(10-13-30-20)27-18(23-24-22(26)27)7-8-19(28)25-12-9-15-5-3-4-6-16(15)14-25/h3-6,10,13H,2,7-9,11-12,14H2,1H3
InChIKeyWKRLQWBQABWECG-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.03
Rot. Bonds5

About 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50761568) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50761568
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCc4ccccc4C3)nnc12
InChIInChI=1S/C22H23N5O2S/c1-2-11-26-21(29)20-17(10-13-30-20)27-18(23-24-22(26)27)7-8-19(28)25-12-9-15-5-3-4-6-16(15)14-25/h3-6,10,13H,2,7-9,11-12,14H2,1H3
InChIKeyWKRLQWBQABWECG-UHFFFAOYSA-N
XLogP3.03
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658598
N-[(4-fluorophenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 6618816
8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N-(3,5-dimethylphenyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)propanamide
CID 15988280
N-(3-fluoro-4-methylphenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988297
N~1~-(4-fluorobenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019689
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904710

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50761568) is 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCc4ccccc4C3)nnc12.
What is the InChIKey of 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is WKRLQWBQABWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-11-26-21(29)20-17(10-13-30-20)27-18(23-24-22(26)27)7-8-19(28)25-12-9-15-5-3-4-6-16(15)14-25/h3-6,10,13H,2,7-9,11-12,14H2,1H3.
What are the key properties of 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 421.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50761568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).