1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C25H44N4O3 — CID 144846472

IUPAC1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCNC(C)N1CC(C2CCC3C(C2)N(C(=O)C2CCCO2)CC(C)N3C(C)=O)CCC1C
InChIInChI=1S/C25H44N4O3/c1-16-8-9-21(15-27(16)18(3)26-5)20-10-11-22-23(13-20)28(14-17(2)29(22)19(4)30)25(31)24-7-6-12-32-24/h16-18,20-24,26H,6-15H2,1-5H3
InChIKeyGYPCXZWMAZRUGU-UHFFFAOYSA-N
MW448.65 g/mol
LogP2.45
Rot. Bonds4

About 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 144846472) has the molecular formula C25H44N4O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID144846472
Molecular FormulaC25H44N4O3
Molecular Weight448.65 g/mol
Exact Mass448.34
IUPAC Name1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCNC(C)N1CC(C2CCC3C(C2)N(C(=O)C2CCCO2)CC(C)N3C(C)=O)CCC1C
InChIInChI=1S/C25H44N4O3/c1-16-8-9-21(15-27(16)18(3)26-5)20-10-11-22-23(13-20)28(14-17(2)29(22)19(4)30)25(31)24-7-6-12-32-24/h16-18,20-24,26H,6-15H2,1-5H3
InChIKeyGYPCXZWMAZRUGU-UHFFFAOYSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 144846472) is 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CNC(C)N1CC(C2CCC3C(C2)N(C(=O)C2CCCO2)CC(C)N3C(C)=O)CCC1C.
What is the InChIKey of 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is GYPCXZWMAZRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3/c1-16-8-9-21(15-27(16)18(3)26-5)20-10-11-22-23(13-20)28(14-17(2)29(22)19(4)30)25(31)24-7-6-12-32-24/h16-18,20-24,26H,6-15H2,1-5H3.
What are the key properties of 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 448.65 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[6-methyl-1-[1-(methylamino)ethyl]piperidin-3-yl]-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 144846472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).