methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate

C27H27Cl2N7O5S — CID 58080764

IUPACmethyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C27H27Cl2N7O5S/c1-30-34-27(36-5-3-16(37)13-36)31-10-14(26(40)41-2)8-20(38)23-18(28)7-15-12-35(6-4-17(15)24(23)29)25(39)21-9-19-22(42-21)11-32-33-19/h7,9,11,14,16,37H,3-6,8,10,12-13H2,2H3,(H,31,34)(H,32,33)/t14-,16-/m0/s1
InChIKeyNLILZMXFSLUQEW-HOCLYGCPSA-N
MW632.53 g/mol
LogP3.34
Rot. Bonds7

About methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate

methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate (PubChem CID 58080764) has the molecular formula C27H27Cl2N7O5S and a molecular weight of 632.53 g/mol. Its IUPAC name is methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate
PubChem CID58080764
Molecular FormulaC27H27Cl2N7O5S
Molecular Weight632.53 g/mol
Exact Mass631.12
IUPAC Namemethyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C27H27Cl2N7O5S/c1-30-34-27(36-5-3-16(37)13-36)31-10-14(26(40)41-2)8-20(38)23-18(28)7-15-12-35(6-4-17(15)24(23)29)25(39)21-9-19-22(42-21)11-32-33-19/h7,9,11,14,16,37H,3-6,8,10,12-13H2,2H3,(H,31,34)(H,32,33)/t14-,16-/m0/s1
InChIKeyNLILZMXFSLUQEW-HOCLYGCPSA-N
XLogP3.34
TPSA144.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate (CID 58080764) is methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate is [C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1.
What is the InChIKey of methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate?
The InChIKey is NLILZMXFSLUQEW-HOCLYGCPSA-N. The full InChI is InChI=1S/C27H27Cl2N7O5S/c1-30-34-27(36-5-3-16(37)13-36)31-10-14(26(40)41-2)8-20(38)23-18(28)7-15-12-35(6-4-17(15)24(23)29)25(39)21-9-19-22(42-21)11-32-33-19/h7,9,11,14,16,37H,3-6,8,10,12-13H2,2H3,(H,31,34)(H,32,33)/t14-,16-/m0/s1.
What are the key properties of methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate?
methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate has a molecular weight of 632.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-oxobutanoate is sourced from PubChem (CID 58080764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).