(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

C23H26N4O3 — CID 169410645

IUPAC(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1cc(C(=O)N2CC[C@@H]3C[C@@H](C(=O)NCc4nc5ccccc5[nH]4)[C@@H]3C2)c(C)o1
InChIInChI=1S/C23H26N4O3/c1-13-9-16(14(2)30-13)23(29)27-8-7-15-10-17(18(15)12-27)22(28)24-11-21-25-19-5-3-4-6-20(19)26-21/h3-6,9,15,17-18H,7-8,10-12H2,1-2H3,(H,24,28)(H,25,26)/t15-,17-,18-/m1/s1
InChIKeyVVYCDTVUPQZPGI-KBAYOESNSA-N
MW406.49 g/mol
LogP3.19
Rot. Bonds4

About (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169410645) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169410645
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESCc1cc(C(=O)N2CC[C@@H]3C[C@@H](C(=O)NCc4nc5ccccc5[nH]4)[C@@H]3C2)c(C)o1
InChIInChI=1S/C23H26N4O3/c1-13-9-16(14(2)30-13)23(29)27-8-7-15-10-17(18(15)12-27)22(28)24-11-21-25-19-5-3-4-6-20(19)26-21/h3-6,9,15,17-18H,7-8,10-12H2,1-2H3,(H,24,28)(H,25,26)/t15-,17-,18-/m1/s1
InChIKeyVVYCDTVUPQZPGI-KBAYOESNSA-N
XLogP3.19
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 21008933
1-(2,5-dimethylfuran-3-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 4285066
N-(1H-benzimidazol-2-ylmethyl)-2-methylfuran-3-carboxamide
CID 5297506
(2,5-dimethylfuran-3-yl)-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480756
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
2-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185454
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 97145071
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-methylsulfanylbenzamide
CID 134018137
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169410645) is (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is Cc1cc(C(=O)N2CC[C@@H]3C[C@@H](C(=O)NCc4nc5ccccc5[nH]4)[C@@H]3C2)c(C)o1.
What is the InChIKey of (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is VVYCDTVUPQZPGI-KBAYOESNSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-9-16(14(2)30-13)23(29)27-8-7-15-10-17(18(15)12-27)22(28)24-11-21-25-19-5-3-4-6-20(19)26-21/h3-6,9,15,17-18H,7-8,10-12H2,1-2H3,(H,24,28)(H,25,26)/t15-,17-,18-/m1/s1.
What are the key properties of (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,5-dimethylfuran-3-carbonyl)-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169410645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).