4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

C21H24N4O4 — CID 164787204

IUPAC4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCN(C)C)c2cc1C(N)=O
InChIInChI=1S/C21H24N4O4/c1-25(2)8-4-5-13-11-23-21(29-12-14-6-7-19(26)24-14)16-10-18(28-3)17(20(22)27)9-15(13)16/h9-11,14H,6-8,12H2,1-3H3,(H2,22,27)(H,24,26)/t14-/m0/s1
InChIKeyXXLFYGDDGRDTKK-AWEZNQCLSA-N
MW396.45 g/mol
LogP0.91
Rot. Bonds6

About 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 164787204) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID164787204
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCN(C)C)c2cc1C(N)=O
InChIInChI=1S/C21H24N4O4/c1-25(2)8-4-5-13-11-23-21(29-12-14-6-7-19(26)24-14)16-10-18(28-3)17(20(22)27)9-15(13)16/h9-11,14H,6-8,12H2,1-3H3,(H2,22,27)(H,24,26)/t14-/m0/s1
InChIKeyXXLFYGDDGRDTKK-AWEZNQCLSA-N
XLogP0.91
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 164787204) is 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCN(C)C)c2cc1C(N)=O.
What is the InChIKey of 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is XXLFYGDDGRDTKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-25(2)8-4-5-13-11-23-21(29-12-14-6-7-19(26)24-14)16-10-18(28-3)17(20(22)27)9-15(13)16/h9-11,14H,6-8,12H2,1-3H3,(H2,22,27)(H,24,26)/t14-/m0/s1.
What are the key properties of 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 164787204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).