4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one

C28H28N4O2 — CID 67345457

IUPAC4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4ccn(C)c(=O)c4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H28N4O2/c1-17-25-14-20-5-4-18(19-8-10-31(3)26(33)15-19)12-22(20)28(17,2)9-11-32(25)27(34)21-6-7-23-24(13-21)30-16-29-23/h4-8,10,12-13,15-17,25H,9,11,14H2,1-3H3,(H,29,30)/t17-,25-,28-/m1/s1
InChIKeyLMVICTTXLYTNKO-ZSRPKCNMSA-N
MW452.56 g/mol
LogP4.29
Rot. Bonds2

About 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one

4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one (PubChem CID 67345457) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one
PubChem CID67345457
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4ccn(C)c(=O)c4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H28N4O2/c1-17-25-14-20-5-4-18(19-8-10-31(3)26(33)15-19)12-22(20)28(17,2)9-11-32(25)27(34)21-6-7-23-24(13-21)30-16-29-23/h4-8,10,12-13,15-17,25H,9,11,14H2,1-3H3,(H,29,30)/t17-,25-,28-/m1/s1
InChIKeyLMVICTTXLYTNKO-ZSRPKCNMSA-N
XLogP4.29
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one (CID 67345457) is 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one is C[C@@H]1[C@H]2Cc3ccc(-c4ccn(C)c(=O)c4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one?
The InChIKey is LMVICTTXLYTNKO-ZSRPKCNMSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-17-25-14-20-5-4-18(19-8-10-31(3)26(33)15-19)12-22(20)28(17,2)9-11-32(25)27(34)21-6-7-23-24(13-21)30-16-29-23/h4-8,10,12-13,15-17,25H,9,11,14H2,1-3H3,(H,29,30)/t17-,25-,28-/m1/s1.
What are the key properties of 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one?
4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one has a molecular weight of 452.56 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 67345457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).