tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H30N4O3 — CID 68709812

IUPACtert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(Cn2cc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)cn2)cc1
InChIInChI=1S/C26H30N4O3/c1-18-5-7-19(8-6-18)15-30-17-23(14-27-30)28-24(31)21-9-10-22-16-29(12-11-20(22)13-21)25(32)33-26(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,31)
InChIKeyLAMIVAXZPXPWCV-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68709812) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID68709812
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(Cn2cc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)cn2)cc1
InChIInChI=1S/C26H30N4O3/c1-18-5-7-19(8-6-18)15-30-17-23(14-27-30)28-24(31)21-9-10-22-16-29(12-11-20(22)13-21)25(32)33-26(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,31)
InChIKeyLAMIVAXZPXPWCV-UHFFFAOYSA-N
XLogP4.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68708878
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 24898379
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
N-(1-benzylpyrazol-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60552845
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68764788
tert-butyl 6-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59190812
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
N-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59192332
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
2,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68709812) is tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(Cn2cc(NC(=O)c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)cn2)cc1.
What is the InChIKey of tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LAMIVAXZPXPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-5-7-19(8-6-18)15-30-17-23(14-27-30)28-24(31)21-9-10-22-16-29(12-11-20(22)13-21)25(32)33-26(2,3)4/h5-10,13-14,17H,11-12,15-16H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68709812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).