1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid

C16H17ClN2O6 — CID 90870185

IUPAC1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid
SMILESCOC(Cl)(C(N)=O)c1nc(C(=O)O)c(O)c2cc(OC(C)C)ccc12
InChIInChI=1S/C16H17ClN2O6/c1-7(2)25-8-4-5-9-10(6-8)12(20)11(14(21)22)19-13(9)16(17,24-3)15(18)23/h4-7,20H,1-3H3,(H2,18,23)(H,21,22)
InChIKeySVKWEWALFPQAEE-UHFFFAOYSA-N
MW368.77 g/mol
LogP1.95
Rot. Bonds6

About 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid

1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid (PubChem CID 90870185) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid
PubChem CID90870185
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Name1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid
SMILESCOC(Cl)(C(N)=O)c1nc(C(=O)O)c(O)c2cc(OC(C)C)ccc12
InChIInChI=1S/C16H17ClN2O6/c1-7(2)25-8-4-5-9-10(6-8)12(20)11(14(21)22)19-13(9)16(17,24-3)15(18)23/h4-7,20H,1-3H3,(H2,18,23)(H,21,22)
InChIKeySVKWEWALFPQAEE-UHFFFAOYSA-N
XLogP1.95
TPSA131.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid (CID 90870185) is 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid is COC(Cl)(C(N)=O)c1nc(C(=O)O)c(O)c2cc(OC(C)C)ccc12.
What is the InChIKey of 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid?
The InChIKey is SVKWEWALFPQAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c1-7(2)25-8-4-5-9-10(6-8)12(20)11(14(21)22)19-13(9)16(17,24-3)15(18)23/h4-7,20H,1-3H3,(H2,18,23)(H,21,22).
What are the key properties of 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid?
1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid has a molecular weight of 368.77 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1-chloro-1-methoxy-2-oxoethyl)-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 90870185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).