5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C15H21N3O3 — CID 173060580

IUPAC5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2cccc(C(N)=NO)c2CCN1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-9(2)8-13-11-4-3-5-12(14(16)17-21)10(11)6-7-18(13)15(19)20/h3-5,9,13,21H,6-8H2,1-2H3,(H2,16,17)(H,19,20)
InChIKeyBSPVTISGOHGARI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.40
Rot. Bonds3

About 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 173060580) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID173060580
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)CC1c2cccc(C(N)=NO)c2CCN1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-9(2)8-13-11-4-3-5-12(14(16)17-21)10(11)6-7-18(13)15(19)20/h3-5,9,13,21H,6-8H2,1-2H3,(H2,16,17)(H,19,20)
InChIKeyBSPVTISGOHGARI-UHFFFAOYSA-N
XLogP2.40
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.40
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 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 173060580) is 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CC1c2cccc(C(N)=NO)c2CCN1C(=O)O.
What is the InChIKey of 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BSPVTISGOHGARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(2)8-13-11-4-3-5-12(14(16)17-21)10(11)6-7-18(13)15(19)20/h3-5,9,13,21H,6-8H2,1-2H3,(H2,16,17)(H,19,20).
What are the key properties of 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 173060580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).