tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H31ClN4O3 — CID 90356174

IUPACtert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H31ClN4O3/c1-16(2)33-15-23(29)22-13-18(8-10-24(22)33)26-30-25(31-36-26)21-9-7-19-14-32(12-11-20(19)17(21)3)27(34)35-28(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3
InChIKeyIDPXYSHYKLYMCM-UHFFFAOYSA-N
MW507.03 g/mol
LogP7.19
Rot. Bonds3

About tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90356174) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID90356174
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Nametert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H31ClN4O3/c1-16(2)33-15-23(29)22-13-18(8-10-24(22)33)26-30-25(31-36-26)21-9-7-19-14-32(12-11-20(19)17(21)3)27(34)35-28(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3
InChIKeyIDPXYSHYKLYMCM-UHFFFAOYSA-N
XLogP7.19
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90356363
3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90356469
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
CID 142792745
5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67286003
5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
CID 157411844
2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 67284933
3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90355979
tert-butyl 8-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403482
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
CID 75302059
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole
CID 90356118
5-[3-[2-[(2S)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile;hydrochloride
CID 67284170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90356174) is tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(-c2noc(-c3ccc4c(c3)c(Cl)cn4C(C)C)n2)ccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IDPXYSHYKLYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-16(2)33-15-23(29)22-13-18(8-10-24(22)33)26-30-25(31-36-26)21-9-7-19-14-32(12-11-20(19)17(21)3)27(34)35-28(4,5)6/h7-10,13,15-16H,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90356174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).