tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H32Cl2N4O4 — CID 169075048

IUPACtert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(c3)c(C(=O)c3ccc(Cl)cc3Cl)nn4C3CCCCO3)ccc2C1
InChIInChI=1S/C32H32Cl2N4O4/c1-32(2,3)42-31(40)37-12-11-20-14-19(7-8-21(20)18-37)22-15-25-28(29(39)24-10-9-23(33)16-26(24)34)36-38(30(25)35-17-22)27-6-4-5-13-41-27/h7-10,14-17,27H,4-6,11-13,18H2,1-3H3
InChIKeyMATLYZDOKQBRKW-UHFFFAOYSA-N
MW607.54 g/mol
LogP7.63
Rot. Bonds4

About tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169075048) has the molecular formula C32H32Cl2N4O4 and a molecular weight of 607.54 g/mol. Its IUPAC name is tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169075048
Molecular FormulaC32H32Cl2N4O4
Molecular Weight607.54 g/mol
Exact Mass606.18
IUPAC Nametert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(c3)c(C(=O)c3ccc(Cl)cc3Cl)nn4C3CCCCO3)ccc2C1
InChIInChI=1S/C32H32Cl2N4O4/c1-32(2,3)42-31(40)37-12-11-20-14-19(7-8-21(20)18-37)22-15-25-28(29(39)24-10-9-23(33)16-26(24)34)36-38(30(25)35-17-22)27-6-4-5-13-41-27/h7-10,14-17,27H,4-6,11-13,18H2,1-3H3
InChIKeyMATLYZDOKQBRKW-UHFFFAOYSA-N
XLogP7.63
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[3-[2,4-difluoro-3-(methanesulfonamido)benzoyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-2-carboxylate
CID 139369721
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(2-cyclopropylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinoline
CID 161247288
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68708878
tert-butyl 6-[6-chloro-1-(oxan-2-yl)indazol-4-yl]-6-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154696835
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-[3-chloro-5-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 167376489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169075048) is tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-c3cnc4c(c3)c(C(=O)c3ccc(Cl)cc3Cl)nn4C3CCCCO3)ccc2C1.
What is the InChIKey of tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MATLYZDOKQBRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4/c1-32(2,3)42-31(40)37-12-11-20-14-19(7-8-21(20)18-37)22-15-25-28(29(39)24-10-9-23(33)16-26(24)34)36-38(30(25)35-17-22)27-6-4-5-13-41-27/h7-10,14-17,27H,4-6,11-13,18H2,1-3H3.
What are the key properties of tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 607.54 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(2,4-dichlorobenzoyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169075048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).