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

C25H26Cl2N4O4 — CID 68708878

IUPACtert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3cnn(COc4ccc(Cl)cc4Cl)c3)ccc2C1
InChIInChI=1S/C25H26Cl2N4O4/c1-25(2,3)35-24(33)30-9-8-16-10-17(4-5-18(16)13-30)23(32)29-20-12-28-31(14-20)15-34-22-7-6-19(26)11-21(22)27/h4-7,10-12,14H,8-9,13,15H2,1-3H3,(H,29,32)
InChIKeyMDXYWFMBZRCKLC-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.77
Rot. Bonds5

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

tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68708878) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID68708878
Molecular FormulaC25H26Cl2N4O4
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Nametert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3cnn(COc4ccc(Cl)cc4Cl)c3)ccc2C1
InChIInChI=1S/C25H26Cl2N4O4/c1-25(2,3)35-24(33)30-9-8-16-10-17(4-5-18(16)13-30)23(32)29-20-12-28-31(14-20)15-34-22-7-6-19(26)11-21(22)27/h4-7,10-12,14H,8-9,13,15H2,1-3H3,(H,29,32)
InChIKeyMDXYWFMBZRCKLC-UHFFFAOYSA-N
XLogP5.77
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68708878) is tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3cnn(COc4ccc(Cl)cc4Cl)c3)ccc2C1.
What is the InChIKey of tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MDXYWFMBZRCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-25(2,3)35-24(33)30-9-8-16-10-17(4-5-18(16)13-30)23(32)29-20-12-28-31(14-20)15-34-22-7-6-19(26)11-21(22)27/h4-7,10-12,14H,8-9,13,15H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 517.41 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-[(2,4-dichlorophenoxy)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).