tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H34Cl2N6O4 — CID 67271598

IUPACtert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C[C@H]1C(N)=O
InChIInChI=1S/C29H34Cl2N6O4/c1-28(2,3)22-14-23(34-26(39)33-20-9-7-8-19(30)24(20)31)37(35-22)18-11-10-16-13-21(25(32)38)36(15-17(16)12-18)27(40)41-29(4,5)6/h7-12,14,21H,13,15H2,1-6H3,(H2,32,38)(H2,33,34,39)/t21-/m0/s1
InChIKeyUSZHHOWPMVUGKI-NRFANRHFSA-N
MW601.54 g/mol
LogP6.27
Rot. Bonds4

About tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67271598) has the molecular formula C29H34Cl2N6O4 and a molecular weight of 601.54 g/mol. Its IUPAC name is tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67271598
Molecular FormulaC29H34Cl2N6O4
Molecular Weight601.54 g/mol
Exact Mass600.20
IUPAC Nametert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C[C@H]1C(N)=O
InChIInChI=1S/C29H34Cl2N6O4/c1-28(2,3)22-14-23(34-26(39)33-20-9-7-8-19(30)24(20)31)37(35-22)18-11-10-16-13-21(25(32)38)36(15-17(16)12-18)27(40)41-29(4,5)6/h7-12,14,21H,13,15H2,1-6H3,(H2,32,38)(H2,33,34,39)/t21-/m0/s1
InChIKeyUSZHHOWPMVUGKI-NRFANRHFSA-N
XLogP6.27
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67272458
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 24968751
ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
2-O-tert-butyl 3-O-ethyl 6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 67271500
1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 58851707
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 11720684
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851706
tert-butyl 6-[3-tert-butyl-5-[[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67252311
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3931318
1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851367
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67271598) is tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is USZHHOWPMVUGKI-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4/c1-28(2,3)22-14-23(34-26(39)33-20-9-7-8-19(30)24(20)31)37(35-22)18-11-10-16-13-21(25(32)38)36(15-17(16)12-18)27(40)41-29(4,5)6/h7-12,14,21H,13,15H2,1-6H3,(H2,32,38)(H2,33,34,39)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 601.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).