(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

C26H27N5 — CID 86629232

IUPAC(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1ccc(Cn2c(CN3CCC[C@@H]4CCc5cccnc5[C@@H]43)nc3ccccc32)nc1
InChIInChI=1S/C26H27N5/c1-2-11-23-22(10-1)29-24(31(23)17-21-9-3-4-14-27-21)18-30-16-6-8-20-13-12-19-7-5-15-28-25(19)26(20)30/h1-5,7,9-11,14-15,20,26H,6,8,12-13,16-18H2/t20-,26-/m1/s1
InChIKeyPCCVXYCZFCXQGM-FQRUVTKNSA-N
MW409.54 g/mol
LogP4.77
Rot. Bonds4

About (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 86629232) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.

Molecular Properties

Compound Name(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID86629232
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESc1ccc(Cn2c(CN3CCC[C@@H]4CCc5cccnc5[C@@H]43)nc3ccccc32)nc1
InChIInChI=1S/C26H27N5/c1-2-11-23-22(10-1)29-24(31(23)17-21-9-3-4-14-27-21)18-30-16-6-8-20-13-12-19-7-5-15-28-25(19)26(20)30/h1-5,7,9-11,14-15,20,26H,6,8,12-13,16-18H2/t20-,26-/m1/s1
InChIKeyPCCVXYCZFCXQGM-FQRUVTKNSA-N
XLogP4.77
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline with MolForge

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Related Compounds

4-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butan-1-amine
CID 11856257
5-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]pentan-1-amine
CID 86629229
4-[2-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 68942104
4-[3-[2-[[(4aS,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]propyl]morpholine
CID 86629231
3-[2-(2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]quinolin-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 68941967
(4aR,10bR)-1-(1H-benzimidazol-2-ylmethyl)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68945912
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
(4aR,10bR)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 68944303
(4aR,10bS)-1-[[5-(4-piperidin-1-ylpiperidin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 11853379
1-methyl-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]benzimidazole
CID 95723533
1-[[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
CID 69481664

Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The IUPAC name of (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 86629232) is (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.
What is the SMILES notation for (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The canonical SMILES for (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is c1ccc(Cn2c(CN3CCC[C@@H]4CCc5cccnc5[C@@H]43)nc3ccccc32)nc1.
What is the InChIKey of (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is PCCVXYCZFCXQGM-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H27N5/c1-2-11-23-22(10-1)29-24(31(23)17-21-9-3-4-14-27-21)18-30-16-6-8-20-13-12-19-7-5-15-28-25(19)26(20)30/h1-5,7,9-11,14-15,20,26H,6,8,12-13,16-18H2/t20-,26-/m1/s1.
What are the key properties of (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
(4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline has a molecular weight of 409.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-1-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is sourced from PubChem (CID 86629232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).