1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C17H26N4O3 — CID 155901236

IUPAC1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCN1CCCC[C@@H]2N(C(=O)Cn3ccc(=O)[nH]c3=O)CCC[C@@]21C
InChIInChI=1S/C17H26N4O3/c1-17-8-5-10-21(13(17)6-3-4-9-19(17)2)15(23)12-20-11-7-14(22)18-16(20)24/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,18,22,24)/t13-,17-/m0/s1
InChIKeyDXPIGQMPQQJTRJ-GUYCJALGSA-N
MW334.42 g/mol
LogP0.40
Rot. Bonds2

About 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 155901236) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID155901236
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCN1CCCC[C@@H]2N(C(=O)Cn3ccc(=O)[nH]c3=O)CCC[C@@]21C
InChIInChI=1S/C17H26N4O3/c1-17-8-5-10-21(13(17)6-3-4-9-19(17)2)15(23)12-20-11-7-14(22)18-16(20)24/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,18,22,24)/t13-,17-/m0/s1
InChIKeyDXPIGQMPQQJTRJ-GUYCJALGSA-N
XLogP0.40
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 56742220
1-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 36677443
1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 36677446
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 39941034
1-[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 45798790
1-[2-Oxo-2-(4-propylazepan-1-yl)ethyl]pyrimidine-2,4-dione
CID 49064975
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 51081014
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 53522083
2-[1-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide
CID 53626367
1-[2-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 55441187
1-[2-[4-(Cyclohexylmethyl)piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 56799702
1-[2-[4-(Cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 56818157

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 155901236) is 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is CN1CCCC[C@@H]2N(C(=O)Cn3ccc(=O)[nH]c3=O)CCC[C@@]21C.
What is the InChIKey of 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is DXPIGQMPQQJTRJ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17-8-5-10-21(13(17)6-3-4-9-19(17)2)15(23)12-20-11-7-14(22)18-16(20)24/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,18,22,24)/t13-,17-/m0/s1.
What are the key properties of 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 334.42 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 155901236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).