(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate

C24H26N6O2 — CID 130411809

IUPAC(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESC[C@@H]1CN(c2ccnc3c2cc(C(=O)OC2CC2N)c2nc4ccccc4n23)C[C@H](C)N1
InChIInChI=1S/C24H26N6O2/c1-13-11-29(12-14(2)27-13)19-7-8-26-22-15(19)9-16(24(31)32-21-10-17(21)25)23-28-18-5-3-4-6-20(18)30(22)23/h3-9,13-14,17,21,27H,10-12,25H2,1-2H3/t13-,14+,17?,21?
InChIKeyAVZUWGAHYOBMDN-HWXVQIMYSA-N
MW430.51 g/mol
LogP2.48
Rot. Bonds3

About (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate

(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 130411809) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Name(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID130411809
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESC[C@@H]1CN(c2ccnc3c2cc(C(=O)OC2CC2N)c2nc4ccccc4n23)C[C@H](C)N1
InChIInChI=1S/C24H26N6O2/c1-13-11-29(12-14(2)27-13)19-7-8-26-22-15(19)9-16(24(31)32-21-10-17(21)25)23-28-18-5-3-4-6-20(18)30(22)23/h3-9,13-14,17,21,27H,10-12,25H2,1-2H3/t13-,14+,17?,21?
InChIKeyAVZUWGAHYOBMDN-HWXVQIMYSA-N
XLogP2.48
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(3,5-dimethylpiperazin-1-yl)-2-methyl-N-(oxetan-3-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511382
N-methyl-4-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509888
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122523516
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511305
4-(3,5-dimethylpiperazin-1-yl)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 123364781
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122676792
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351
2-(3,5-dimethylpiperazin-1-yl)-3-fluoro-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511370
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbaldehyde
CID 130436928
benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylic acid;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 159897335
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 122523537
(3,5-dimethylpiperazin-1-yl)-[5-(methylamino)benzimidazolo[1,2-a][1,6]naphthyridin-6-yl]methanone
CID 122523593

Frequently Asked Questions

What is the IUPAC name of (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (CID 130411809) is (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate is C[C@@H]1CN(c2ccnc3c2cc(C(=O)OC2CC2N)c2nc4ccccc4n23)C[C@H](C)N1.
What is the InChIKey of (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is AVZUWGAHYOBMDN-HWXVQIMYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-13-11-29(12-14(2)27-13)19-7-8-26-22-15(19)9-16(24(31)32-21-10-17(21)25)23-28-18-5-3-4-6-20(18)30(22)23/h3-9,13-14,17,21,27H,10-12,25H2,1-2H3/t13-,14+,17?,21?.
What are the key properties of (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 130411809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).