tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H34N2O5 — CID 155138581

IUPACtert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)OC)nc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O5/c1-7-8-9-19-14-18-15-20(31-5)11-12-21(18)23(28(19)25(30)33-26(2,3)4)17-10-13-22(27-16-17)24(29)32-6/h10-13,15-16,19,23H,7-9,14H2,1-6H3/t19-,23-/m0/s1
InChIKeyIYRWORJKXVQKMQ-CVDCTZTESA-N
MW454.57 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155138581) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155138581
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Nametert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)OC)nc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O5/c1-7-8-9-19-14-18-15-20(31-5)11-12-21(18)23(28(19)25(30)33-26(2,3)4)17-10-13-22(27-16-17)24(29)32-6/h10-13,15-16,19,23H,7-9,14H2,1-6H3/t19-,23-/m0/s1
InChIKeyIYRWORJKXVQKMQ-CVDCTZTESA-N
XLogP5.32
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide
CID 170731955
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125213
4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053915
4-[3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 170731957
1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617954
5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
CID 155125142
1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171054000
[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane
CID 170731926
tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155138581) is tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)OC)nc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IYRWORJKXVQKMQ-CVDCTZTESA-N. The full InChI is InChI=1S/C26H34N2O5/c1-7-8-9-19-14-18-15-20(31-5)11-12-21(18)23(28(19)25(30)33-26(2,3)4)17-10-13-22(27-16-17)24(29)32-6/h10-13,15-16,19,23H,7-9,14H2,1-6H3/t19-,23-/m0/s1.
What are the key properties of tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155138581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).