4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile

C21H20N6 — CID 122523537

IUPAC4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
SMILESCN(C)[C@H]1CCN(c2ccnc3c2cc(C#N)c2nc4ccccc4n23)C1
InChIInChI=1S/C21H20N6/c1-25(2)15-8-10-26(13-15)18-7-9-23-21-16(18)11-14(12-22)20-24-17-5-3-4-6-19(17)27(20)21/h3-7,9,11,15H,8,10,13H2,1-2H3/t15-/m0/s1
InChIKeyQFVSXZWVPJXNRA-HNNXBMFYSA-N
MW356.43 g/mol
LogP3.05
Rot. Bonds2

About 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile

4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile (PubChem CID 122523537) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
PubChem CID122523537
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
SMILESCN(C)[C@H]1CCN(c2ccnc3c2cc(C#N)c2nc4ccccc4n23)C1
InChIInChI=1S/C21H20N6/c1-25(2)15-8-10-26(13-15)18-7-9-23-21-16(18)11-14(12-22)20-24-17-5-3-4-6-19(17)27(20)21/h3-7,9,11,15H,8,10,13H2,1-2H3/t15-/m0/s1
InChIKeyQFVSXZWVPJXNRA-HNNXBMFYSA-N
XLogP3.05
TPSA60.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile?
The IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile (CID 122523537) is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile is CN(C)[C@H]1CCN(c2ccnc3c2cc(C#N)c2nc4ccccc4n23)C1.
What is the InChIKey of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile?
The InChIKey is QFVSXZWVPJXNRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N6/c1-25(2)15-8-10-26(13-15)18-7-9-23-21-16(18)11-14(12-22)20-24-17-5-3-4-6-19(17)27(20)21/h3-7,9,11,15H,8,10,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile?
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile is sourced from PubChem (CID 122523537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).