2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C29H33N3O3S — CID 170744641

IUPAC2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C3CC3)nccc12
InChIInChI=1S/C29H33N3O3S/c1-28(2,3)27-31-25-21(33)15-29(16-23(25)36-27)8-11-32(12-9-29)26(34)18-13-20-19(22(14-18)35-4)7-10-30-24(20)17-5-6-17/h7,10,13-14,17H,5-6,8-9,11-12,15-16H2,1-4H3
InChIKeyJKUFMDNRWJXUFM-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.93
Rot. Bonds3

About 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744641) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744641
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C3CC3)nccc12
InChIInChI=1S/C29H33N3O3S/c1-28(2,3)27-31-25-21(33)15-29(16-23(25)36-27)8-11-32(12-9-29)26(34)18-13-20-19(22(14-18)35-4)7-10-30-24(20)17-5-6-17/h7,10,13-14,17H,5-6,8-9,11-12,15-16H2,1-4H3
InChIKeyJKUFMDNRWJXUFM-UHFFFAOYSA-N
XLogP5.93
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one 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 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744641) is 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nc(C(C)(C)C)sc2C3)cc2c(C3CC3)nccc12.
What is the InChIKey of 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is JKUFMDNRWJXUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-28(2,3)27-31-25-21(33)15-29(16-23(25)36-27)8-11-32(12-9-29)26(34)18-13-20-19(22(14-18)35-4)7-10-30-24(20)17-5-6-17/h7,10,13-14,17H,5-6,8-9,11-12,15-16H2,1-4H3.
What are the key properties of 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 503.67 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).