[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate

C27H27N3O5 — CID 68840880

IUPAC[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(OC(=O)O)c2n1Cc1ccccc1
InChIInChI=1S/C27H27N3O5/c1-17(2)20-12-7-9-18(3)22(20)15-28-26(32)30-25(31)21-13-8-14-23(35-27(33)34)24(21)29(30)16-19-10-5-4-6-11-19/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyZBYANTXQLZDWTN-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.10
Rot. Bonds6

About [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate

[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate (PubChem CID 68840880) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate
PubChem CID68840880
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate
SMILESCc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(OC(=O)O)c2n1Cc1ccccc1
InChIInChI=1S/C27H27N3O5/c1-17(2)20-12-7-9-18(3)22(20)15-28-26(32)30-25(31)21-13-8-14-23(35-27(33)34)24(21)29(30)16-19-10-5-4-6-11-19/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,33,34)
InChIKeyZBYANTXQLZDWTN-UHFFFAOYSA-N
XLogP5.10
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-2-oxoethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 58710808
1-(cyclopropylmethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 11293090
benzhydryl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylate
CID 58710833
N-benzyl-4-[2-(2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110638269
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)propanamide
CID 888814
N-benzyl-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanamide
CID 46301475
N-benzyl-1-(2-methyl-6-propan-2-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186967
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109026983
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate?
The IUPAC name of [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate (CID 68840880) is [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate.
What is the SMILES notation for [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate?
The canonical SMILES for [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate is Cc1cccc(C(C)C)c1CNC(=O)n1c(=O)c2cccc(OC(=O)O)c2n1Cc1ccccc1.
What is the InChIKey of [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate?
The InChIKey is ZBYANTXQLZDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17(2)20-12-7-9-18(3)22(20)15-28-26(32)30-25(31)21-13-8-14-23(35-27(33)34)24(21)29(30)16-19-10-5-4-6-11-19/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H,33,34).
What are the key properties of [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate?
[1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate has a molecular weight of 473.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazol-7-yl] hydrogen carbonate is sourced from PubChem (CID 68840880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).