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

C30H36Cl2N6O4 — CID 67272458

IUPACtert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)[C@@H]1Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36Cl2N6O4/c1-29(2,3)23-15-24(35-27(40)34-21-10-8-9-20(31)25(21)32)38(36-23)19-12-11-17-14-22(26(39)33-7)37(16-18(17)13-19)28(41)42-30(4,5)6/h8-13,15,22H,14,16H2,1-7H3,(H,33,39)(H2,34,35,40)/t22-/m0/s1
InChIKeyMBXVAOQANGEFPQ-QFIPXVFZSA-N
MW615.56 g/mol
LogP6.53
Rot. Bonds4

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

tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67272458) has the molecular formula C30H36Cl2N6O4 and a molecular weight of 615.56 g/mol. Its IUPAC name is tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-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-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67272458
Molecular FormulaC30H36Cl2N6O4
Molecular Weight615.56 g/mol
Exact Mass614.22
IUPAC Nametert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)[C@@H]1Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36Cl2N6O4/c1-29(2,3)23-15-24(35-27(40)34-21-10-8-9-20(31)25(21)32)38(36-23)19-12-11-17-14-22(26(39)33-7)37(16-18(17)13-19)28(41)42-30(4,5)6/h8-13,15,22H,14,16H2,1-7H3,(H,33,39)(H2,34,35,40)/t22-/m0/s1
InChIKeyMBXVAOQANGEFPQ-QFIPXVFZSA-N
XLogP6.53
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.56
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
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
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-[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-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895891
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 3931318

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-(methylcarbamoyl)-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-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67272458) is tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNC(=O)[C@@H]1Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MBXVAOQANGEFPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36Cl2N6O4/c1-29(2,3)23-15-24(35-27(40)34-21-10-8-9-20(31)25(21)32)38(36-23)19-12-11-17-14-22(26(39)33-7)37(16-18(17)13-19)28(41)42-30(4,5)6/h8-13,15,22H,14,16H2,1-7H3,(H,33,39)(H2,34,35,40)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 615.56 g/mol, XLogP of 6.53, 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-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67272458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).