tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H32N2O5 — CID 4907314

IUPACtert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)27-16-19-9-7-6-8-18(19)15-20(27)23(28)26-13-12-17-10-11-21(30-4)22(14-17)31-5/h6-11,14,20H,12-13,15-16H2,1-5H3,(H,26,28)
InChIKeyJGCMIQVFRZRTDQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.72
Rot. Bonds6

About tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 4907314) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID4907314
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)27-16-19-9-7-6-8-18(19)15-20(27)23(28)26-13-12-17-10-11-21(30-4)22(14-17)31-5/h6-11,14,20H,12-13,15-16H2,1-5H3,(H,26,28)
InChIKeyJGCMIQVFRZRTDQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1187292
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
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 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 4907314) is tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(CCNC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JGCMIQVFRZRTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-25(2,3)32-24(29)27-16-19-9-7-6-8-18(19)15-20(27)23(28)26-13-12-17-10-11-21(30-4)22(14-17)31-5/h6-11,14,20H,12-13,15-16H2,1-5H3,(H,26,28).
What are the key properties of tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 4907314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).