5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C30H34N4O6 — CID 161129504

IUPAC5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(CC(=O)N3CCC(N4CCc5ccccc5CC4=O)CC3)c(=O)n(C)c2=O)c1OC
InChIInChI=1S/C30H34N4O6/c1-31-29(37)24(23-9-6-10-25(39-2)28(23)40-3)18-33(30(31)38)19-27(36)32-14-12-22(13-15-32)34-16-11-20-7-4-5-8-21(20)17-26(34)35/h4-10,18,22H,11-17,19H2,1-3H3
InChIKeyULZMXVDOTRUOAH-UHFFFAOYSA-N
MW546.62 g/mol
LogP1.85
Rot. Bonds6

About 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 161129504) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
PubChem CID161129504
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
SMILESCOc1cccc(-c2cn(CC(=O)N3CCC(N4CCc5ccccc5CC4=O)CC3)c(=O)n(C)c2=O)c1OC
InChIInChI=1S/C30H34N4O6/c1-31-29(37)24(23-9-6-10-25(39-2)28(23)40-3)18-33(30(31)38)19-27(36)32-14-12-22(13-15-32)34-16-11-20-7-4-5-8-21(20)17-26(34)35/h4-10,18,22H,11-17,19H2,1-3H3
InChIKeyULZMXVDOTRUOAH-UHFFFAOYSA-N
XLogP1.85
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 161129504) is 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(CC(=O)N3CCC(N4CCc5ccccc5CC4=O)CC3)c(=O)n(C)c2=O)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is ULZMXVDOTRUOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-31-29(37)24(23-9-6-10-25(39-2)28(23)40-3)18-33(30(31)38)19-27(36)32-14-12-22(13-15-32)34-16-11-20-7-4-5-8-21(20)17-26(34)35/h4-10,18,22H,11-17,19H2,1-3H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?
5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 546.62 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)-3-methyl-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 161129504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).