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

C20H25N3O4 — CID 139460860

IUPAC1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CC(C)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O4/c1-11(2)27-17-10-15-13(9-16(17)18(21)24)4-6-22-20(15)26-7-5-14-8-12(3)19(25)23-14/h4,6,9-12,14H,5,7-8H2,1-3H3,(H2,21,24)(H,23,25)/t12?,14-/m1/s1
InChIKeyRLLQFYDSZJSTMN-TYZXPVIJSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds7

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

1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 139460860) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID139460860
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CC(C)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C20H25N3O4/c1-11(2)27-17-10-15-13(9-16(17)18(21)24)4-6-22-20(15)26-7-5-14-8-12(3)19(25)23-14/h4,6,9-12,14H,5,7-8H2,1-3H3,(H2,21,24)(H,23,25)/t12?,14-/m1/s1
InChIKeyRLLQFYDSZJSTMN-TYZXPVIJSA-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-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 139460860) is 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC[C@@H]3CC(C)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is RLLQFYDSZJSTMN-TYZXPVIJSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-11(2)27-17-10-15-13(9-16(17)18(21)24)4-6-22-20(15)26-7-5-14-8-12(3)19(25)23-14/h4,6,9-12,14H,5,7-8H2,1-3H3,(H2,21,24)(H,23,25)/t12?,14-/m1/s1.
What are the key properties of 1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-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-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 139460860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).