4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

C24H27FN4O5 — CID 167095421

IUPAC4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)N(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C24H27FN4O5/c1-5-14-18(28-23(32)21(14)25)8-9-34-24-16-11-19(33-4)17(22(26)31)10-15(16)13(12-27-24)6-7-20(30)29(2)3/h10-12,14,18,21H,5,8-9H2,1-4H3,(H2,26,31)(H,28,32)/t14-,18+,21-/m0/s1
InChIKeyXMUMACTVNOSTPN-HLLQZAQXSA-N
MW470.50 g/mol
LogP1.41
Rot. Bonds7

About 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 167095421) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID167095421
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)N(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C24H27FN4O5/c1-5-14-18(28-23(32)21(14)25)8-9-34-24-16-11-19(33-4)17(22(26)31)10-15(16)13(12-27-24)6-7-20(30)29(2)3/h10-12,14,18,21H,5,8-9H2,1-4H3,(H2,26,31)(H,28,32)/t14-,18+,21-/m0/s1
InChIKeyXMUMACTVNOSTPN-HLLQZAQXSA-N
XLogP1.41
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (CID 167095421) is 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CCOc1ncc(C#CC(=O)N(C)C)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is XMUMACTVNOSTPN-HLLQZAQXSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-5-14-18(28-23(32)21(14)25)8-9-34-24-16-11-19(33-4)17(22(26)31)10-15(16)13(12-27-24)6-7-20(30)29(2)3/h10-12,14,18,21H,5,8-9H2,1-4H3,(H2,26,31)(H,28,32)/t14-,18+,21-/m0/s1.
What are the key properties of 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 167095421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).