2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C29H34N4O2 — CID 58405960

IUPAC2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC(CCCC4CCNCC4)CC3)nc21
InChIInChI=1S/C29H34N4O2/c34-28-21-6-1-2-7-22(21)29(35)26-23(28)8-9-24-27(26)32-25(31-24)18-33-16-12-20(13-17-33)5-3-4-19-10-14-30-15-11-19/h1-2,6-9,19-20,30H,3-5,10-18H2,(H,31,32)
InChIKeyZFDFKCHZSOIMMB-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.72
Rot. Bonds6

About 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 58405960) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID58405960
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC(CCCC4CCNCC4)CC3)nc21
InChIInChI=1S/C29H34N4O2/c34-28-21-6-1-2-7-22(21)29(35)26-23(28)8-9-24-27(26)32-25(31-24)18-33-16-12-20(13-17-33)5-3-4-19-10-14-30-15-11-19/h1-2,6-9,19-20,30H,3-5,10-18H2,(H,31,32)
InChIKeyZFDFKCHZSOIMMB-UHFFFAOYSA-N
XLogP4.72
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 58405960) is 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC(CCCC4CCNCC4)CC3)nc21.
What is the InChIKey of 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is ZFDFKCHZSOIMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-28-21-6-1-2-7-22(21)29(35)26-23(28)8-9-24-27(26)32-25(31-24)18-33-16-12-20(13-17-33)5-3-4-19-10-14-30-15-11-19/h1-2,6-9,19-20,30H,3-5,10-18H2,(H,31,32).
What are the key properties of 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 470.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 58405960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).