8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C30H32N4O3 — CID 4555926

IUPAC8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1
InChIInChI=1S/C30H32N4O3/c1-30(2)18-24-25(19-31)28(32-27(26(24)20-37-30)17-21-7-5-4-6-8-21)33-13-15-34(16-14-33)29(35)22-9-11-23(36-3)12-10-22/h4-12H,13-18,20H2,1-3H3
InChIKeyDZMJCLZTFPCJKW-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.37
Rot. Bonds5

About 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 4555926) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID4555926
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1
InChIInChI=1S/C30H32N4O3/c1-30(2)18-24-25(19-31)28(32-27(26(24)20-37-30)17-21-7-5-4-6-8-21)33-13-15-34(16-14-33)29(35)22-9-11-23(36-3)12-10-22/h4-12H,13-18,20H2,1-3H3
InChIKeyDZMJCLZTFPCJKW-UHFFFAOYSA-N
XLogP4.37
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170
N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
CID 3516870
7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 23800095
8-cyclopropyl-6-[4-[2-(3-methoxyphenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169213
3,3-dimethyl-8-phenyl-6-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 752329
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
1-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 37435722
8-cyclopropyl-6-[(3R)-3-cyclopropyl-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71119107
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
8-cyclopropyl-3,3-dimethyl-6-[4-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-3-propan-2-ylpiperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169211

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 4555926) is 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1ccc(C(=O)N2CCN(c3nc(Cc4ccccc4)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1.
What is the InChIKey of 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DZMJCLZTFPCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-30(2)18-24-25(19-31)28(32-27(26(24)20-37-30)17-21-7-5-4-6-8-21)33-13-15-34(16-14-33)29(35)22-9-11-23(36-3)12-10-22/h4-12H,13-18,20H2,1-3H3.
What are the key properties of 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 496.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-[4-(4-methoxybenzoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 4555926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).