4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol

C33H44ClN5OS — CID 73051535

IUPAC4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
SMILESCC(C)CN1CCc2nc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)sc2C1
InChIInChI=1S/C33H44ClN5OS/c1-22(2)18-38-15-12-25-28(19-38)41-31(36-25)35-24-8-6-7-9-26(24)39-21-33(29-23(34)10-11-27(40)30(29)39)13-16-37(17-14-33)20-32(3,4)5/h6-11,22,40H,12-21H2,1-5H3,(H,35,36)
InChIKeyWPSFPGPAVZXXPG-UHFFFAOYSA-N
MW594.27 g/mol
LogP7.79
Rot. Bonds6

About 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol

4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol (PubChem CID 73051535) has the molecular formula C33H44ClN5OS and a molecular weight of 594.27 g/mol. Its IUPAC name is 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol.

Molecular Properties

Compound Name4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
PubChem CID73051535
Molecular FormulaC33H44ClN5OS
Molecular Weight594.27 g/mol
Exact Mass593.30
IUPAC Name4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
SMILESCC(C)CN1CCc2nc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)sc2C1
InChIInChI=1S/C33H44ClN5OS/c1-22(2)18-38-15-12-25-28(19-38)41-31(36-25)35-24-8-6-7-9-26(24)39-21-33(29-23(34)10-11-27(40)30(29)39)13-16-37(17-14-33)20-32(3,4)5/h6-11,22,40H,12-21H2,1-5H3,(H,35,36)
InChIKeyWPSFPGPAVZXXPG-UHFFFAOYSA-N
XLogP7.79
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.27
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol?
The IUPAC name of 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol (CID 73051535) is 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol.
What is the SMILES notation for 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol?
The canonical SMILES for 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol is CC(C)CN1CCc2nc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)sc2C1.
What is the InChIKey of 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol?
The InChIKey is WPSFPGPAVZXXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN5OS/c1-22(2)18-38-15-12-25-28(19-38)41-31(36-25)35-24-8-6-7-9-26(24)39-21-33(29-23(34)10-11-27(40)30(29)39)13-16-37(17-14-33)20-32(3,4)5/h6-11,22,40H,12-21H2,1-5H3,(H,35,36).
What are the key properties of 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol?
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol has a molecular weight of 594.27 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[[5-(2-methylpropyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol is sourced from PubChem (CID 73051535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).