[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate

C29H30ClN7O5S — CID 88571879

IUPAC[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)CC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C29H30ClN7O5S/c1-16-21-4-6-36(28(41)25-9-23-26(43-25)11-34-35-23)12-19(21)8-22(30)27(16)24(40)7-18(14-38)10-32-29(33-15-31)37-5-3-20(13-37)42-17(2)39/h8-9,11,14,18,20H,3-7,10,12-13H2,1-2H3,(H,32,33)(H,34,35)/t18-,20-/m0/s1
InChIKeyFQWNMEMHPMQDNO-ICSRJNTNSA-N
MW624.12 g/mol
LogP3.24
Rot. Bonds8

About [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate

[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 88571879) has the molecular formula C29H30ClN7O5S and a molecular weight of 624.12 g/mol. Its IUPAC name is [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID88571879
Molecular FormulaC29H30ClN7O5S
Molecular Weight624.12 g/mol
Exact Mass623.17
IUPAC Name[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)CC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C29H30ClN7O5S/c1-16-21-4-6-36(28(41)25-9-23-26(43-25)11-34-35-23)12-19(21)8-22(30)27(16)24(40)7-18(14-38)10-32-29(33-15-31)37-5-3-20(13-37)42-17(2)39/h8-9,11,14,18,20H,3-7,10,12-13H2,1-2H3,(H,32,33)(H,34,35)/t18-,20-/m0/s1
InChIKeyFQWNMEMHPMQDNO-ICSRJNTNSA-N
XLogP3.24
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.12
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (CID 88571879) is [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)CC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is FQWNMEMHPMQDNO-ICSRJNTNSA-N. The full InChI is InChI=1S/C29H30ClN7O5S/c1-16-21-4-6-36(28(41)25-9-23-26(43-25)11-34-35-23)12-19(21)8-22(30)27(16)24(40)7-18(14-38)10-32-29(33-15-31)37-5-3-20(13-37)42-17(2)39/h8-9,11,14,18,20H,3-7,10,12-13H2,1-2H3,(H,32,33)(H,34,35)/t18-,20-/m0/s1.
What are the key properties of [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 624.12 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N'-[(2S)-4-[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-formyl-4-oxobutyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88571879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).