1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H23N3O3 — CID 173060421

IUPAC1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(N)=NO)ccc2c1CCN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C16H23N3O3/c1-9-10-7-8-19(15(20)21)13(16(2,3)4)12(10)6-5-11(9)14(17)18-22/h5-6,13,22H,7-8H2,1-4H3,(H2,17,18)(H,20,21)
InChIKeyJNQJJKGCLZLRJO-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.71
Rot. Bonds1

About 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 173060421) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID173060421
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCc1c(C(N)=NO)ccc2c1CCN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C16H23N3O3/c1-9-10-7-8-19(15(20)21)13(16(2,3)4)12(10)6-5-11(9)14(17)18-22/h5-6,13,22H,7-8H2,1-4H3,(H2,17,18)(H,20,21)
InChIKeyJNQJJKGCLZLRJO-UHFFFAOYSA-N
XLogP2.71
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 173060421) is 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1c(C(N)=NO)ccc2c1CCN(C(=O)O)C2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JNQJJKGCLZLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-9-10-7-8-19(15(20)21)13(16(2,3)4)12(10)6-5-11(9)14(17)18-22/h5-6,13,22H,7-8H2,1-4H3,(H2,17,18)(H,20,21).
What are the key properties of 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(N'-hydroxycarbamimidoyl)-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 173060421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).