tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H20N2O3 — CID 170078043

IUPACtert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=O)c(N)cc2C1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-5-4-10-6-12(9-18)13(16)7-11(10)8-17/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyDKWVWYYLNNWQON-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.37
Rot. Bonds1

About tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170078043) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170078043
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=O)c(N)cc2C1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-5-4-10-6-12(9-18)13(16)7-11(10)8-17/h6-7,9H,4-5,8,16H2,1-3H3
InChIKeyDKWVWYYLNNWQON-UHFFFAOYSA-N
XLogP2.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
ditert-butyl 2-formyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
CID 11152294
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
tert-butyl 7-formyl-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86222905
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170078043) is tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C=O)c(N)cc2C1.
What is the InChIKey of tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DKWVWYYLNNWQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)20-14(19)17-5-4-10-6-12(9-18)13(16)7-11(10)8-17/h6-7,9H,4-5,8,16H2,1-3H3.
What are the key properties of tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170078043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).