1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid

C18H20N2O5 — CID 118414145

IUPAC1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid
SMILESCC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-10(2)25-15-8-13-11(7-14(15)18(22)23)5-6-19-17(13)24-9-12-3-4-16(21)20-12/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyIFHQUWUHNWZRSX-LBPRGKRZSA-N
MW344.37 g/mol
LogP2.38
Rot. Bonds6

About 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid

1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid (PubChem CID 118414145) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid
PubChem CID118414145
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid
SMILESCC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)O
InChIInChI=1S/C18H20N2O5/c1-10(2)25-15-8-13-11(7-14(15)18(22)23)5-6-19-17(13)24-9-12-3-4-16(21)20-12/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyIFHQUWUHNWZRSX-LBPRGKRZSA-N
XLogP2.38
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid?
The IUPAC name of 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid (CID 118414145) is 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid is CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(=O)O.
What is the InChIKey of 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid?
The InChIKey is IFHQUWUHNWZRSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-10(2)25-15-8-13-11(7-14(15)18(22)23)5-6-19-17(13)24-9-12-3-4-16(21)20-12/h5-8,10,12H,3-4,9H2,1-2H3,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid?
1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxylic acid is sourced from PubChem (CID 118414145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).