1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

C18H21N3O4 — CID 118414094

IUPAC1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C18H21N3O4/c1-3-10-7-16(22)21-14(10)9-25-18-12-8-15(24-2)13(17(19)23)6-11(12)4-5-20-18/h4-6,8,10,14H,3,7,9H2,1-2H3,(H2,19,23)(H,21,22)/t10-,14-/m1/s1
InChIKeyXLVZUOZTEPGARX-QMTHXVAHSA-N
MW343.38 g/mol
LogP1.64
Rot. Bonds6

About 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 118414094) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID118414094
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C18H21N3O4/c1-3-10-7-16(22)21-14(10)9-25-18-12-8-15(24-2)13(17(19)23)6-11(12)4-5-20-18/h4-6,8,10,14H,3,7,9H2,1-2H3,(H2,19,23)(H,21,22)/t10-,14-/m1/s1
InChIKeyXLVZUOZTEPGARX-QMTHXVAHSA-N
XLogP1.64
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

Zimlovisertib
CID 118414016
1-(((2S,3S,4S)-4-Fluoro-3-methyl-5-oxopyrrolidin-2-yl)methoxy)-7-methoxyisoquinoline-6-carboxamide
CID 118414536
(S)-7-methoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414336
(S)-7-ethoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414397
(S)-7-isopropoxy-1-((5-oxopyrrolidin-2-yl)methoxy)isoquinoline-6-carboxamide
CID 118414671
N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
US10329302, Example 337
CID 118414389
US10329302, Example 309
CID 118424424
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
CID 121363564
US9914740, VIII-23
CID 121363616

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide (CID 118414094) is 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is XLVZUOZTEPGARX-QMTHXVAHSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-10-7-16(22)21-14(10)9-25-18-12-8-15(24-2)13(17(19)23)6-11(12)4-5-20-18/h4-6,8,10,14H,3,7,9H2,1-2H3,(H2,19,23)(H,21,22)/t10-,14-/m1/s1.
What are the key properties of 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).