[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile

C46H53N3O7 — CID 123335505

IUPAC[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile
SMILESCC(=O)OCc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C)cc(C)c2)c1CC1CC1.Cc1cc(C#N)cc(C(=O)c2c(CC3CC3)c(CO)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C24H29NO4.C22H24N2O3/c1-13(2)21-22(23(27)18-9-14(3)8-15(4)10-18)19(11-17-6-7-17)20(25-24(21)28)12-29-16(5)26;1-12(2)19-20(21(26)16-7-13(3)6-15(8-16)10-23)17(9-14-4-5-14)18(11-25)24-22(19)27/h8-10,13,17H,6-7,11-12H2,1-5H3,(H,25,28);6-8,12,14,25H,4-5,9,11H2,1-3H3,(H,24,27)
InChIKeyOZURLFNSYMFEGI-UHFFFAOYSA-N
MW759.94 g/mol
LogP7.72
Rot. Bonds13

About [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile

[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 123335505) has the molecular formula C46H53N3O7 and a molecular weight of 759.94 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile
PubChem CID123335505
Molecular FormulaC46H53N3O7
Molecular Weight759.94 g/mol
Exact Mass759.39
IUPAC Name[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile
SMILESCC(=O)OCc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C)cc(C)c2)c1CC1CC1.Cc1cc(C#N)cc(C(=O)c2c(CC3CC3)c(CO)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C24H29NO4.C22H24N2O3/c1-13(2)21-22(23(27)18-9-14(3)8-15(4)10-18)19(11-17-6-7-17)20(25-24(21)28)12-29-16(5)26;1-12(2)19-20(21(26)16-7-13(3)6-15(8-16)10-23)17(9-14-4-5-14)18(11-25)24-22(19)27/h8-10,13,17H,6-7,11-12H2,1-5H3,(H,25,28);6-8,12,14,25H,4-5,9,11H2,1-3H3,(H,24,27)
InChIKeyOZURLFNSYMFEGI-UHFFFAOYSA-N
XLogP7.72
TPSA170.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.94
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile (CID 123335505) is [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile is CC(=O)OCc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C)cc(C)c2)c1CC1CC1.Cc1cc(C#N)cc(C(=O)c2c(CC3CC3)c(CO)[nH]c(=O)c2C(C)C)c1.
What is the InChIKey of [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is OZURLFNSYMFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4.C22H24N2O3/c1-13(2)21-22(23(27)18-9-14(3)8-15(4)10-18)19(11-17-6-7-17)20(25-24(21)28)12-29-16(5)26;1-12(2)19-20(21(26)16-7-13(3)6-15(8-16)10-23)17(9-14-4-5-14)18(11-25)24-22(19)27/h8-10,13,17H,6-7,11-12H2,1-5H3,(H,25,28);6-8,12,14,25H,4-5,9,11H2,1-3H3,(H,24,27).
What are the key properties of [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile?
[3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 759.94 g/mol, XLogP of 7.72, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-6-oxo-5-propan-2-yl-1H-pyridin-2-yl]methyl acetate;3-[3-(cyclopropylmethyl)-2-(hydroxymethyl)-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 123335505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).