benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H32N2O3 — CID 126009936

IUPACbenzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(NC1CCCCCCC1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O3/c29-25(27-23-15-7-2-1-3-8-16-23)24-17-21-13-9-10-14-22(21)18-28(24)26(30)31-19-20-11-5-4-6-12-20/h4-6,9-14,23-24H,1-3,7-8,15-19H2,(H,27,29)/t24-/m1/s1
InChIKeyRWKFFXWFXYZAND-XMMPIXPASA-N
MW420.55 g/mol
LogP4.98
Rot. Bonds4

About benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126009936) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126009936
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namebenzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(NC1CCCCCCC1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O3/c29-25(27-23-15-7-2-1-3-8-16-23)24-17-21-13-9-10-14-22(21)18-28(24)26(30)31-19-20-11-5-4-6-12-20/h4-6,9-14,23-24H,1-3,7-8,15-19H2,(H,27,29)/t24-/m1/s1
InChIKeyRWKFFXWFXYZAND-XMMPIXPASA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652
benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 143123443

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126009936) is benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(NC1CCCCCCC1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is RWKFFXWFXYZAND-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N2O3/c29-25(27-23-15-7-2-1-3-8-16-23)24-17-21-13-9-10-14-22(21)18-28(24)26(30)31-19-20-11-5-4-6-12-20/h4-6,9-14,23-24H,1-3,7-8,15-19H2,(H,27,29)/t24-/m1/s1.
What are the key properties of benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126009936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).