2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate

C28H32N4O2 — CID 144772787

IUPAC2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCC1=CC2NN(Cc3ccccc3)C=C2C=C1.COC(=O)c1ccc2c(c1)ncn2CC(C)C
InChIInChI=1S/C15H16N2.C13H16N2O2/c1-12-7-8-14-11-17(16-15(14)9-12)10-13-5-3-2-4-6-13;1-9(2)7-15-8-14-11-6-10(13(16)17-3)4-5-12(11)15/h2-9,11,15-16H,10H2,1H3;4-6,8-9H,7H2,1-3H3
InChIKeyNWEBXRWDNAWYBK-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.25
Rot. Bonds5

About 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate

2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate (PubChem CID 144772787) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate
PubChem CID144772787
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCC1=CC2NN(Cc3ccccc3)C=C2C=C1.COC(=O)c1ccc2c(c1)ncn2CC(C)C
InChIInChI=1S/C15H16N2.C13H16N2O2/c1-12-7-8-14-11-17(16-15(14)9-12)10-13-5-3-2-4-6-13;1-9(2)7-15-8-14-11-6-10(13(16)17-3)4-5-12(11)15/h2-9,11,15-16H,10H2,1H3;4-6,8-9H,7H2,1-3H3
InChIKeyNWEBXRWDNAWYBK-UHFFFAOYSA-N
XLogP5.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Methyl Cis-4-[2-(Benzoylamino)-6-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-1-Yl]cyclohexanecarboxylate
CID 57345940
Methyl 4-(benzimidazol-1-yl)benzoate
CID 5328451

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate (CID 144772787) is 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate is CC1=CC2NN(Cc3ccccc3)C=C2C=C1.COC(=O)c1ccc2c(c1)ncn2CC(C)C.
What is the InChIKey of 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate?
The InChIKey is NWEBXRWDNAWYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2.C13H16N2O2/c1-12-7-8-14-11-17(16-15(14)9-12)10-13-5-3-2-4-6-13;1-9(2)7-15-8-14-11-6-10(13(16)17-3)4-5-12(11)15/h2-9,11,15-16H,10H2,1H3;4-6,8-9H,7H2,1-3H3.
What are the key properties of 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate?
2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-1,7a-dihydroindazole;methyl 1-(2-methylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 144772787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).