2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H31N3O2 — CID 171648489

IUPAC2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C2CN(C(=O)OCCC3CCCCC3)Cc3ccccc32)cnn1C
InChIInChI=1S/C23H31N3O2/c1-17-21(14-24-25(17)2)22-16-26(15-19-10-6-7-11-20(19)22)23(27)28-13-12-18-8-4-3-5-9-18/h6-7,10-11,14,18,22H,3-5,8-9,12-13,15-16H2,1-2H3
InChIKeyTXHSKWFJTAKAIH-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.78
Rot. Bonds4

About 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 171648489) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID171648489
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C2CN(C(=O)OCCC3CCCCC3)Cc3ccccc32)cnn1C
InChIInChI=1S/C23H31N3O2/c1-17-21(14-24-25(17)2)22-16-26(15-19-10-6-7-11-20(19)22)23(27)28-13-12-18-8-4-3-5-9-18/h6-7,10-11,14,18,22H,3-5,8-9,12-13,15-16H2,1-2H3
InChIKeyTXHSKWFJTAKAIH-UHFFFAOYSA-N
XLogP4.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 171648489) is 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C2CN(C(=O)OCCC3CCCCC3)Cc3ccccc32)cnn1C.
What is the InChIKey of 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is TXHSKWFJTAKAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17-21(14-24-25(17)2)22-16-26(15-19-10-6-7-11-20(19)22)23(27)28-13-12-18-8-4-3-5-9-18/h6-7,10-11,14,18,22H,3-5,8-9,12-13,15-16H2,1-2H3.
What are the key properties of 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 171648489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).