tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H30N2O3 — CID 169157298

IUPACtert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O3/c1-21(2,3)26-20(25)23-15-17-11-7-6-10-16(17)14-18(23)19(24)22-12-8-4-5-9-13-22/h6-7,10-11,18H,4-5,8-9,12-15H2,1-3H3/t18-/m0/s1
InChIKeyGCFPWWRVSKURKQ-SFHVURJKSA-N
MW358.48 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169157298) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169157298
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C21H30N2O3/c1-21(2,3)26-20(25)23-15-17-11-7-6-10-16(17)14-18(23)19(24)22-12-8-4-5-9-13-22/h6-7,10-11,18H,4-5,8-9,12-15H2,1-3H3/t18-/m0/s1
InChIKeyGCFPWWRVSKURKQ-SFHVURJKSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
tert-butyl 3-[4-[(3,4-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900941
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
azepan-1-yl-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
CID 51147501
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169157298) is tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GCFPWWRVSKURKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-21(2,3)26-20(25)23-15-17-11-7-6-10-16(17)14-18(23)19(24)22-12-8-4-5-9-13-22/h6-7,10-11,18H,4-5,8-9,12-15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169157298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).