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

C36H30N8O3 — CID 159897335

IUPACbenzimidazolo[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
SMILESC[C@@H]1CN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)C[C@H](C)N1.O=C(O)c1cc2cnccc2n2c1nc1ccccc12
InChIInChI=1S/C21H21N5O.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)16-9-15-10-22-8-7-18(15)26-19-6-4-3-5-17(19)24-20(16)26;19-15(20)10-7-9-8-16-6-5-12(9)18-13-4-2-1-3-11(13)17-14(10)18/h3-10,13-14,23H,11-12H2,1-2H3;1-8H,(H,19,20)/t13-,14+;
InChIKeyNVMWOJPCHFOQHH-KAECKJJSSA-N
MW622.69 g/mol
LogP5.59
Rot. Bonds2

About 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

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 (PubChem CID 159897335) has the molecular formula C36H30N8O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzimidazolo[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
PubChem CID159897335
Molecular FormulaC36H30N8O3
Molecular Weight622.69 g/mol
Exact Mass622.24
IUPAC Namebenzimidazolo[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
SMILESC[C@@H]1CN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)C[C@H](C)N1.O=C(O)c1cc2cnccc2n2c1nc1ccccc12
InChIInChI=1S/C21H21N5O.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)16-9-15-10-22-8-7-18(15)26-19-6-4-3-5-17(19)24-20(16)26;19-15(20)10-7-9-8-16-6-5-12(9)18-13-4-2-1-3-11(13)17-14(10)18/h3-10,13-14,23H,11-12H2,1-2H3;1-8H,(H,19,20)/t13-,14+;
InChIKeyNVMWOJPCHFOQHH-KAECKJJSSA-N
XLogP5.59
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methylpiperazin-1-yl)methanone
CID 135351660
(3,5-dimethylpiperazin-1-yl)-[5-(methylamino)benzimidazolo[1,2-a][1,6]naphthyridin-6-yl]methanone
CID 122523593
1-(benzimidazolo[1,2-a][1,6]naphthyridin-6-yl)ethanone;benzimidazolo[1,2-a][1,6]naphthyridin-6-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 162076066
2-(3,5-dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351
(3,5-dimethylpiperazin-1-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064090
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
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
2-(3,5-dimethylpiperazin-1-yl)-3-fluoro-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511370
benzimidazolo[1,2-a][1,6]naphthyridin-6-yl(ethoxy)methanol
CID 163724357
(2-aminocyclopropyl) 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 130411809
(3,5-dimethylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119564484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)c2cc3cnccc3n3c2nc2ccccc23)C[C@H](C)N1.O=C(O)c1cc2cnccc2n2c1nc1ccccc12.
What is the InChIKey of 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?
The InChIKey is NVMWOJPCHFOQHH-KAECKJJSSA-N. The full InChI is InChI=1S/C21H21N5O.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)16-9-15-10-22-8-7-18(15)26-19-6-4-3-5-17(19)24-20(16)26;19-15(20)10-7-9-8-16-6-5-12(9)18-13-4-2-1-3-11(13)17-14(10)18/h3-10,13-14,23H,11-12H2,1-2H3;1-8H,(H,19,20)/t13-,14+;.
What are the key properties of 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?
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 has a molecular weight of 622.69 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159897335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).