(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

C25H32N6 — CID 11567891

IUPAC(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESCN1CCN(c2cccc3[nH]c(CN4CCC[C@H]5CCc6cccnc6[C@H]54)nc23)CC1
InChIInChI=1S/C25H32N6/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28)/t19-,25-/m0/s1
InChIKeyIBQCKSNZGYIVBB-DFBJGRDBSA-N
MW416.57 g/mol
LogP3.61
Rot. Bonds3

About (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline

(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (PubChem CID 11567891) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.

Molecular Properties

Compound Name(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
PubChem CID11567891
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline
SMILESCN1CCN(c2cccc3[nH]c(CN4CCC[C@H]5CCc6cccnc6[C@H]54)nc23)CC1
InChIInChI=1S/C25H32N6/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28)/t19-,25-/m0/s1
InChIKeyIBQCKSNZGYIVBB-DFBJGRDBSA-N
XLogP3.61
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The IUPAC name of (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline (CID 11567891) is (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline.
What is the SMILES notation for (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The canonical SMILES for (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is CN1CCN(c2cccc3[nH]c(CN4CCC[C@H]5CCc6cccnc6[C@H]54)nc23)CC1.
What is the InChIKey of (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
The InChIKey is IBQCKSNZGYIVBB-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H32N6/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28)/t19-,25-/m0/s1.
What are the key properties of (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline?
(4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline has a molecular weight of 416.57 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline is sourced from PubChem (CID 11567891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).