3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

C25H33N5 — CID 11855438

IUPAC3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2ccccc21
InChIInChI=1S/C25H33N5/c1-28(2)15-7-17-30-22-11-4-3-10-21(22)27-23(30)18-29-16-6-9-20-13-12-19-8-5-14-26-24(19)25(20)29/h3-5,8,10-11,14,20,25H,6-7,9,12-13,15-18H2,1-2H3/t20-,25-/m0/s1
InChIKeyRIBOGSNJCBYELS-CPJSRVTESA-N
MW403.57 g/mol
LogP4.28
Rot. Bonds6

About 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 11855438) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID11855438
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2ccccc21
InChIInChI=1S/C25H33N5/c1-28(2)15-7-17-30-22-11-4-3-10-21(22)27-23(30)18-29-16-6-9-20-13-12-19-8-5-14-26-24(19)25(20)29/h3-5,8,10-11,14,20,25H,6-7,9,12-13,15-18H2,1-2H3/t20-,25-/m0/s1
InChIKeyRIBOGSNJCBYELS-CPJSRVTESA-N
XLogP4.28
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 11855438) is 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCn1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2ccccc21.
What is the InChIKey of 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is RIBOGSNJCBYELS-CPJSRVTESA-N. The full InChI is InChI=1S/C25H33N5/c1-28(2)15-7-17-30-22-11-4-3-10-21(22)27-23(30)18-29-16-6-9-20-13-12-19-8-5-14-26-24(19)25(20)29/h3-5,8,10-11,14,20,25H,6-7,9,12-13,15-18H2,1-2H3/t20-,25-/m0/s1.
What are the key properties of 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11855438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).