1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H23N3O4 — CID 118414884

IUPAC1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@@H](C)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O4/c1-10(2)26-16-8-14-12(7-15(16)17(20)23)4-5-21-19(14)25-9-13-6-11(3)18(24)22-13/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,23)(H,22,24)/t11-,13+/m1/s1
InChIKeyTUXDVBCBOCZFGN-YPMHNXCESA-N
MW357.41 g/mol
LogP2.02
Rot. Bonds6

About 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414884) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414884
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@@H]3C[C@@H](C)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O4/c1-10(2)26-16-8-14-12(7-15(16)17(20)23)4-5-21-19(14)25-9-13-6-11(3)18(24)22-13/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,23)(H,22,24)/t11-,13+/m1/s1
InChIKeyTUXDVBCBOCZFGN-YPMHNXCESA-N
XLogP2.02
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414884) is 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3C[C@@H](C)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is TUXDVBCBOCZFGN-YPMHNXCESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-10(2)26-16-8-14-12(7-15(16)17(20)23)4-5-21-19(14)25-9-13-6-11(3)18(24)22-13/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,23)(H,22,24)/t11-,13+/m1/s1.
What are the key properties of 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).