(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H38N6O3 — CID 139393794

IUPAC(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CN(C)N(C4CNC4)C3)cc2N(C(=O)OC2CCCN(C)C2)C[C@@H]1C
InChIInChI=1S/C25H38N6O3/c1-17-13-29(25(33)34-22-6-5-9-27(3)16-22)24-10-19(7-8-23(24)31(17)18(2)32)20-14-28(4)30(15-20)21-11-26-12-21/h7-8,10,17,20-22,26H,5-6,9,11-16H2,1-4H3/t17-,20?,22?/m0/s1
InChIKeyVUGQWGTVFQYZDW-RYHLMMNBSA-N
MW470.62 g/mol
LogP1.70
Rot. Bonds3

About (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 139393794) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID139393794
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C3CN(C)N(C4CNC4)C3)cc2N(C(=O)OC2CCCN(C)C2)C[C@@H]1C
InChIInChI=1S/C25H38N6O3/c1-17-13-29(25(33)34-22-6-5-9-27(3)16-22)24-10-19(7-8-23(24)31(17)18(2)32)20-14-28(4)30(15-20)21-11-26-12-21/h7-8,10,17,20-22,26H,5-6,9,11-16H2,1-4H3/t17-,20?,22?/m0/s1
InChIKeyVUGQWGTVFQYZDW-RYHLMMNBSA-N
XLogP1.70
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 139393794) is (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C3CN(C)N(C4CNC4)C3)cc2N(C(=O)OC2CCCN(C)C2)C[C@@H]1C.
What is the InChIKey of (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is VUGQWGTVFQYZDW-RYHLMMNBSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-17-13-29(25(33)34-22-6-5-9-27(3)16-22)24-10-19(7-8-23(24)31(17)18(2)32)20-14-28(4)30(15-20)21-11-26-12-21/h7-8,10,17,20-22,26H,5-6,9,11-16H2,1-4H3/t17-,20?,22?/m0/s1.
What are the key properties of (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) (3S)-4-acetyl-7-[1-(azetidin-3-yl)-2-methylpyrazolidin-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 139393794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).