tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

C71H92N4O13 — CID 169431449

IUPACtert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CO.[2H]C(=O)C1CCc2ccccc2C1.[2H]C(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.[2H]C(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/2C15H21NO3.2C15H19NO3.C11H12O/c4*1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h2*4-7,13,17H,8-10H2,1-3H3;2*4-7,10,13H,8-9H2,1-3H3;1-4,8-9H,5-7H2/i10D;;10D;;8D
InChIKeyXVOKVOWGKLPOAK-WDCXJZFCSA-N
MW1212.55 g/mol
LogP11.77
Rot. Bonds5

About tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone

tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (PubChem CID 169431449) has the molecular formula C71H92N4O13 and a molecular weight of 1212.55 g/mol. Its IUPAC name is tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Nametert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
PubChem CID169431449
Molecular FormulaC71H92N4O13
Molecular Weight1212.55 g/mol
Exact Mass1211.68
IUPAC Nametert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CO.[2H]C(=O)C1CCc2ccccc2C1.[2H]C(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.[2H]C(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/2C15H21NO3.2C15H19NO3.C11H12O/c4*1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h2*4-7,13,17H,8-10H2,1-3H3;2*4-7,10,13H,8-9H2,1-3H3;1-4,8-9H,5-7H2/i10D;;10D;;8D
InChIKeyXVOKVOWGKLPOAK-WDCXJZFCSA-N
XLogP11.77
TPSA209.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.55
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl 6-formyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 162342912
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 131416610
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone (CID 169431449) is tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1CO.[2H]C(=O)C1CCc2ccccc2C1.[2H]C(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.[2H]C(O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is XVOKVOWGKLPOAK-WDCXJZFCSA-N. The full InChI is InChI=1S/2C15H21NO3.2C15H19NO3.C11H12O/c4*1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h2*4-7,13,17H,8-10H2,1-3H3;2*4-7,10,13H,8-9H2,1-3H3;1-4,8-9H,5-7H2/i10D;;10D;;8D.
What are the key properties of tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone?
tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 1212.55 g/mol, XLogP of 11.77, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 169431449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).