tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

C15H21N3O3 — CID 175237760

IUPACtert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILES[H]/N=C(\N)N1CCc2ccc(O)cc2C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-13(20)12-11-8-10(19)5-4-9(11)6-7-18(12)14(16)17/h4-5,8,12,19H,6-7H2,1-3H3,(H3,16,17)
InChIKeySQEYMDLRNTURHT-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate

tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 175237760) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID175237760
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILES[H]/N=C(\N)N1CCc2ccc(O)cc2C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-13(20)12-11-8-10(19)5-4-9(11)6-7-18(12)14(16)17/h4-5,8,12,19H,6-7H2,1-3H3,(H3,16,17)
InChIKeySQEYMDLRNTURHT-UHFFFAOYSA-N
XLogP1.53
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
tert-butyl (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl) carbonate
CID 67634829
(4-hydroxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl carbamate
CID 57072504
(1S,3R)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86307521
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
CID 10134195
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 175237760) is tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is [H]/N=C(\N)N1CCc2ccc(O)cc2C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is SQEYMDLRNTURHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-13(20)12-11-8-10(19)5-4-9(11)6-7-18(12)14(16)17/h4-5,8,12,19H,6-7H2,1-3H3,(H3,16,17).
What are the key properties of tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-7-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 175237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).