(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide

C27H28ClN7O4S — CID 88571876

IUPAC(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide
SMILESCc1c2c(cc(Cl)c1C(=O)C[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CN(C(=O)c1cc3[nH]ncc3s1)CC2
InChIInChI=1S/C27H28ClN7O4S/c1-15-19-3-5-34(26(39)23-8-21-24(40-23)10-32-33-21)11-17(19)7-20(28)25(15)22(38)6-16(13-36)9-30-27(31-14-29)35-4-2-18(37)12-35/h7-8,10,13,16,18,37H,2-6,9,11-12H2,1H3,(H,30,31)(H,32,33)/t16-,18-/m0/s1
InChIKeySHTMBCSWJUFPLY-WMZOPIPTSA-N
MW582.09 g/mol
LogP2.67
Rot. Bonds7

About (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide

(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 88571876) has the molecular formula C27H28ClN7O4S and a molecular weight of 582.09 g/mol. Its IUPAC name is (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID88571876
Molecular FormulaC27H28ClN7O4S
Molecular Weight582.09 g/mol
Exact Mass581.16
IUPAC Name(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide
SMILESCc1c2c(cc(Cl)c1C(=O)C[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CN(C(=O)c1cc3[nH]ncc3s1)CC2
InChIInChI=1S/C27H28ClN7O4S/c1-15-19-3-5-34(26(39)23-8-21-24(40-23)10-32-33-21)11-17(19)7-20(28)25(15)22(38)6-16(13-36)9-30-27(31-14-29)35-4-2-18(37)12-35/h7-8,10,13,16,18,37H,2-6,9,11-12H2,1H3,(H,30,31)(H,32,33)/t16-,18-/m0/s1
InChIKeySHTMBCSWJUFPLY-WMZOPIPTSA-N
XLogP2.67
TPSA154.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.09
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide (CID 88571876) is (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide is Cc1c2c(cc(Cl)c1C(=O)C[C@H](C=O)C/N=C(\NC#N)N1CC[C@H](O)C1)CN(C(=O)c1cc3[nH]ncc3s1)CC2.
What is the InChIKey of (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is SHTMBCSWJUFPLY-WMZOPIPTSA-N. The full InChI is InChI=1S/C27H28ClN7O4S/c1-15-19-3-5-34(26(39)23-8-21-24(40-23)10-32-33-21)11-17(19)7-20(28)25(15)22(38)6-16(13-36)9-30-27(31-14-29)35-4-2-18(37)12-35/h7-8,10,13,16,18,37H,2-6,9,11-12H2,1H3,(H,30,31)(H,32,33)/t16-,18-/m0/s1.
What are the key properties of (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide?
(3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 582.09 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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-cyano-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 88571876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).