1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

C35H46N4O4S — CID 170011290

IUPAC1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2cc(S)cc([C@@H]3CC(C4CN(C(=O)COC5CC5)Cc5c4cc(C)cc5[C@@H]4CCCN4)CN3)c2C1
InChIInChI=1S/C35H46N4O4S/c1-21-10-26-30(17-39(35(41)20-43-24-5-6-24)18-31(26)27(11-21)32-4-3-8-36-32)23-13-33(37-15-23)28-14-25(44)12-22-7-9-38(16-29(22)28)34(40)19-42-2/h10-12,14,23-24,30,32-33,36-37,44H,3-9,13,15-20H2,1-2H3/t23?,30?,32-,33-/m0/s1
InChIKeyKDHOXBNMBQQWLQ-OGGGMBHFSA-N
MW618.84 g/mol
LogP4.19
Rot. Bonds8

About 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone

1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (PubChem CID 170011290) has the molecular formula C35H46N4O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
PubChem CID170011290
Molecular FormulaC35H46N4O4S
Molecular Weight618.84 g/mol
Exact Mass618.32
IUPAC Name1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2cc(S)cc([C@@H]3CC(C4CN(C(=O)COC5CC5)Cc5c4cc(C)cc5[C@@H]4CCCN4)CN3)c2C1
InChIInChI=1S/C35H46N4O4S/c1-21-10-26-30(17-39(35(41)20-43-24-5-6-24)18-31(26)27(11-21)32-4-3-8-36-32)23-13-33(37-15-23)28-14-25(44)12-22-7-9-38(16-29(22)28)34(40)19-42-2/h10-12,14,23-24,30,32-33,36-37,44H,3-9,13,15-20H2,1-2H3/t23?,30?,32-,33-/m0/s1
InChIKeyKDHOXBNMBQQWLQ-OGGGMBHFSA-N
XLogP4.19
TPSA83.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.84
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone (CID 170011290) is 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2cc(S)cc([C@@H]3CC(C4CN(C(=O)COC5CC5)Cc5c4cc(C)cc5[C@@H]4CCCN4)CN3)c2C1.
What is the InChIKey of 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
The InChIKey is KDHOXBNMBQQWLQ-OGGGMBHFSA-N. The full InChI is InChI=1S/C35H46N4O4S/c1-21-10-26-30(17-39(35(41)20-43-24-5-6-24)18-31(26)27(11-21)32-4-3-8-36-32)23-13-33(37-15-23)28-14-25(44)12-22-7-9-38(16-29(22)28)34(40)19-42-2/h10-12,14,23-24,30,32-33,36-37,44H,3-9,13,15-20H2,1-2H3/t23?,30?,32-,33-/m0/s1.
What are the key properties of 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone?
1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone has a molecular weight of 618.84 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(2S)-4-[2-(2-cyclopropyloxyacetyl)-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolidin-2-yl]-6-sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 170011290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).