benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate

C24H19NO2 — CID 137477094

IUPACbenzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)cc(C1CC1)c1ccncc12
InChIInChI=1S/C24H19NO2/c26-24(27-15-16-4-2-1-3-5-16)18-8-9-20-19(12-18)13-22(17-6-7-17)21-10-11-25-14-23(20)21/h1-5,8-14,17H,6-7,15H2
InChIKeyPUWXUAVCYQAIAM-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.62
Rot. Bonds4

About benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate

benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate (PubChem CID 137477094) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namebenzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate
PubChem CID137477094
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Namebenzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)cc(C1CC1)c1ccncc12
InChIInChI=1S/C24H19NO2/c26-24(27-15-16-4-2-1-3-5-16)18-8-9-20-19(12-18)13-22(17-6-7-17)21-10-11-25-14-23(20)21/h1-5,8-14,17H,6-7,15H2
InChIKeyPUWXUAVCYQAIAM-UHFFFAOYSA-N
XLogP5.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
4-(3-carboxy-2-hydroxy-6-phenylmethoxycarbonylnaphthalen-1-yl)-3-hydroxy-7-phenylmethoxycarbonylnaphthalene-2-carboxylic acid
CID 129035660
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
CID 170055458
benzyl benzoate
CID 2345
benzyl (3S)-3-phenylmethoxy-2,3-dihydro-1H-indene-5-carboxylate
CID 90254651
benzyl 3-hydroxybenzoate
CID 11736317
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
CID 174637387
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate (CID 137477094) is benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)cc(C1CC1)c1ccncc12.
What is the InChIKey of benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate?
The InChIKey is PUWXUAVCYQAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c26-24(27-15-16-4-2-1-3-5-16)18-8-9-20-19(12-18)13-22(17-6-7-17)21-10-11-25-14-23(20)21/h1-5,8-14,17H,6-7,15H2.
What are the key properties of benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate?
benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137477094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).