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

C18H21N3O4 — CID 118414357

IUPAC1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m1/s1
InChIKeyYLJNGHKLWZPDSX-GFCCVEGCSA-N
MW343.38 g/mol
LogP1.78
Rot. Bonds6

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

1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 118414357) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID118414357
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m1/s1
InChIKeyYLJNGHKLWZPDSX-GFCCVEGCSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 118414357) is 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is YLJNGHKLWZPDSX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 118414357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).