methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

C27H27Cl2N3O4 — CID 143567957

IUPACmethyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCOC(=O)n1cc2c(n1)CCC(N1CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C1=O)C2
InChIInChI=1S/C27H27Cl2N3O4/c1-35-27(34)32-15-19-11-20(7-8-25(19)30-32)31-10-9-18(26(31)33)12-22-23(28)13-21(14-24(22)29)36-16-17-5-3-2-4-6-17/h2-6,13-15,18,20H,7-12,16H2,1H3/t18-,20?/m0/s1
InChIKeyMNWZSHKJXNFHET-LROBGIAVSA-N
MW528.44 g/mol
LogP5.33
Rot. Bonds6

About methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 143567957) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID143567957
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Namemethyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCOC(=O)n1cc2c(n1)CCC(N1CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C1=O)C2
InChIInChI=1S/C27H27Cl2N3O4/c1-35-27(34)32-15-19-11-20(7-8-25(19)30-32)31-10-9-18(26(31)33)12-22-23(28)13-21(14-24(22)29)36-16-17-5-3-2-4-6-17/h2-6,13-15,18,20H,7-12,16H2,1H3/t18-,20?/m0/s1
InChIKeyMNWZSHKJXNFHET-LROBGIAVSA-N
XLogP5.33
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate with MolForge

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Related Compounds

[3,5-dichloro-4-[[(3R)-1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 57671274
(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
CID 57671303
[3,5-dichloro-4-[[(3R)-1-(2-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 57671316
tert-butyl 4-[(3R)-3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 57671328
3-[[2,6-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
CID 57671405
(3R)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-1-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-2-one
CID 67317855
(3R,5S)-3-[[2,6-dichloro-4-(4-fluorophenoxy)phenyl]methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
CID 68881492
(R)-4-[3-(2,6-dichloro-4-trifluoromethanesulfonyloxy-benzyl)-2-oxo-pyrrolidin-1-yl]-4,5,6,7-tetrahydro-indazole-2-carboxylic acid tert-butyl ester
CID 86629993
3-[[2,6-dichloro-4-[(2E)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienoxy]phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
CID 117801610
[3,5-Dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 76588853
tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 57671273
3-[[2,6-dichloro-4-(oxan-4-yloxy)phenyl]methyl]-1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)pyrrolidin-2-one
CID 57671281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 143567957) is methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is COC(=O)n1cc2c(n1)CCC(N1CC[C@@H](Cc3c(Cl)cc(OCc4ccccc4)cc3Cl)C1=O)C2.
What is the InChIKey of methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is MNWZSHKJXNFHET-LROBGIAVSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-35-27(34)32-15-19-11-20(7-8-25(19)30-32)31-10-9-18(26(31)33)12-22-23(28)13-21(14-24(22)29)36-16-17-5-3-2-4-6-17/h2-6,13-15,18,20H,7-12,16H2,1H3/t18-,20?/m0/s1.
What are the key properties of methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 528.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 143567957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).