(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C28H28N4O2 — CID 155548856

IUPAC(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccccc4)cccc3[nH]2)cc1
InChIInChI=1S/C28H28N4O2/c1-18-10-13-21(14-11-18)29-28(33)32-22-15-12-20(16-22)26(32)27-30-23-8-5-9-24(25(23)31-27)34-17-19-6-3-2-4-7-19/h2-11,13-14,20,22,26H,12,15-17H2,1H3,(H,29,33)(H,30,31)/t20-,22+,26-/m0/s1
InChIKeyOAKLIUWXVYWOJD-HXAGEGRHSA-N
MW452.56 g/mol
LogP6.21
Rot. Bonds5

About (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155548856) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155548856
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccccc4)cccc3[nH]2)cc1
InChIInChI=1S/C28H28N4O2/c1-18-10-13-21(14-11-18)29-28(33)32-22-15-12-20(16-22)26(32)27-30-23-8-5-9-24(25(23)31-27)34-17-19-6-3-2-4-7-19/h2-11,13-14,20,22,26H,12,15-17H2,1H3,(H,29,33)(H,30,31)/t20-,22+,26-/m0/s1
InChIKeyOAKLIUWXVYWOJD-HXAGEGRHSA-N
XLogP6.21
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155548856) is (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(NC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2c2nc3c(OCc4ccccc4)cccc3[nH]2)cc1.
What is the InChIKey of (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OAKLIUWXVYWOJD-HXAGEGRHSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-10-13-21(14-11-18)29-28(33)32-22-15-12-20(16-22)26(32)27-30-23-8-5-9-24(25(23)31-27)34-17-19-6-3-2-4-7-19/h2-11,13-14,20,22,26H,12,15-17H2,1H3,(H,29,33)(H,30,31)/t20-,22+,26-/m0/s1.
What are the key properties of (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-(4-methylphenyl)-3-(4-phenylmethoxy-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155548856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).