methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate

C37H38ClN5O6 — CID 122574115

IUPACmethyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C37H38ClN5O6/c1-36(2,3)26-18-27(23-10-12-24(38)13-11-23)39-28-19-30(49-32(26)28)33(44)42-17-16-41(35(46)37(42,4)5)31-20-29(34(45)48-7)40-43(31)21-22-8-14-25(47-6)15-9-22/h8-15,18-20H,16-17,21H2,1-7H3
InChIKeyGYPDVDHMBOVGBZ-UHFFFAOYSA-N
MW684.19 g/mol
LogP6.75
Rot. Bonds7

About methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate

methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 122574115) has the molecular formula C37H38ClN5O6 and a molecular weight of 684.19 g/mol. Its IUPAC name is methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
PubChem CID122574115
Molecular FormulaC37H38ClN5O6
Molecular Weight684.19 g/mol
Exact Mass683.25
IUPAC Namemethyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C37H38ClN5O6/c1-36(2,3)26-18-27(23-10-12-24(38)13-11-23)39-28-19-30(49-32(26)28)33(44)42-17-16-41(35(46)37(42,4)5)31-20-29(34(45)48-7)40-43(31)21-22-8-14-25(47-6)15-9-22/h8-15,18-20H,16-17,21H2,1-7H3
InChIKeyGYPDVDHMBOVGBZ-UHFFFAOYSA-N
XLogP6.75
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate (CID 122574115) is methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n(Cc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is GYPDVDHMBOVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN5O6/c1-36(2,3)26-18-27(23-10-12-24(38)13-11-23)39-28-19-30(49-32(26)28)33(44)42-17-16-41(35(46)37(42,4)5)31-20-29(34(45)48-7)40-43(31)21-22-8-14-25(47-6)15-9-22/h8-15,18-20H,16-17,21H2,1-7H3.
What are the key properties of methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate?
methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 684.19 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 122574115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).