1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C20H25N3O4 — CID 166972371

IUPAC1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCCC1CC(COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O
InChIInChI=1S/C20H25N3O4/c1-4-12-7-14(23-19(12)25)10-26-20-15-9-17(27-11(2)3)16(18(21)24)8-13(15)5-6-22-20/h5-6,8-9,11-12,14H,4,7,10H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyYARKEZPLUUXNIB-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds7

About 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 166972371) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID166972371
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCCC1CC(COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O
InChIInChI=1S/C20H25N3O4/c1-4-12-7-14(23-19(12)25)10-26-20-15-9-17(27-11(2)3)16(18(21)24)8-13(15)5-6-22-20/h5-6,8-9,11-12,14H,4,7,10H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyYARKEZPLUUXNIB-UHFFFAOYSA-N
XLogP2.41
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 166972371) is 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CCC1CC(COc2nccc3cc(C(N)=O)c(OC(C)C)cc23)NC1=O.
What is the InChIKey of 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is YARKEZPLUUXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-4-12-7-14(23-19(12)25)10-26-20-15-9-17(27-11(2)3)16(18(21)24)8-13(15)5-6-22-20/h5-6,8-9,11-12,14H,4,7,10H2,1-3H3,(H2,21,24)(H,23,25).
What are the key properties of 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 166972371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).