N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine

C30H30N6 — CID 143849157

IUPACN-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C30H30N6/c1-2-13-31-17-27-33-24-11-7-20-15-18(5-9-22(20)28(24)35-27)19-6-10-23-21(16-19)8-12-25-29(23)36-30(34-25)26-4-3-14-32-26/h5-12,15-16,26,31-32H,2-4,13-14,17H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
InChIKeyTWUCYSTUVBMHDD-SANMLTNESA-N
MW474.61 g/mol
LogP6.34
Rot. Bonds6

About N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine

N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine (PubChem CID 143849157) has the molecular formula C30H30N6 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine
PubChem CID143849157
Molecular FormulaC30H30N6
Molecular Weight474.61 g/mol
Exact Mass474.25
IUPAC NameN-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C30H30N6/c1-2-13-31-17-27-33-24-11-7-20-15-18(5-9-22(20)28(24)35-27)19-6-10-23-21(16-19)8-12-25-29(23)36-30(34-25)26-4-3-14-32-26/h5-12,15-16,26,31-32H,2-4,13-14,17H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
InChIKeyTWUCYSTUVBMHDD-SANMLTNESA-N
XLogP6.34
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine (CID 143849157) is N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine is CCCNCc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7)nc65)c4)ccc32)[nH]1.
What is the InChIKey of N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine?
The InChIKey is TWUCYSTUVBMHDD-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N6/c1-2-13-31-17-27-33-24-11-7-20-15-18(5-9-22(20)28(24)35-27)19-6-10-23-21(16-19)8-12-25-29(23)36-30(34-25)26-4-3-14-32-26/h5-12,15-16,26,31-32H,2-4,13-14,17H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1.
What are the key properties of N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine?
N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine has a molecular weight of 474.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 143849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).