N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide

C25H27N5O5 — CID 10184123

IUPACN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N5O5/c31-20-9-7-18(8-10-20)29-22-11-6-16(15-28-12-2-5-23(28)32)13-21(22)26-25(29)27-24(33)17-3-1-4-19(14-17)30(34)35/h1,3-4,6,11,13-14,18,20,31H,2,5,7-10,12,15H2,(H,26,27,33)
InChIKeyAHRFHQHLFIQUMT-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.80
Rot. Bonds6

About N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide

N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 10184123) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID10184123
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H27N5O5/c31-20-9-7-18(8-10-20)29-22-11-6-16(15-28-12-2-5-23(28)32)13-21(22)26-25(29)27-24(33)17-3-1-4-19(14-17)30(34)35/h1,3-4,6,11,13-14,18,20,31H,2,5,7-10,12,15H2,(H,26,27,33)
InChIKeyAHRFHQHLFIQUMT-UHFFFAOYSA-N
XLogP3.80
TPSA130.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-nitrobenzamide
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N-[5-fluoro-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-3-nitrobenzamide
CID 21899140
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N-(1-allyl-1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide (CID 10184123) is N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is AHRFHQHLFIQUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c31-20-9-7-18(8-10-20)29-22-11-6-16(15-28-12-2-5-23(28)32)13-21(22)26-25(29)27-24(33)17-3-1-4-19(14-17)30(34)35/h1,3-4,6,11,13-14,18,20,31H,2,5,7-10,12,15H2,(H,26,27,33).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide?
N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 477.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 10184123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).