piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C23H39N5O3 — CID 140684489

IUPACpiperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CCCNC2)C[C@@H]1C
InChIInChI=1S/C23H39N5O3/c1-15-13-26(23(30)31-20-4-3-9-24-12-20)22-10-17(5-8-21(22)28(15)16(2)29)18-11-25-27(14-18)19-6-7-19/h15,17-22,24-25H,3-14H2,1-2H3/t15-,17?,18?,20?,21?,22?/m0/s1
InChIKeyHEHVQYSZQDGIFW-FISFCSFISA-N
MW433.60 g/mol
LogP1.56
Rot. Bonds3

About piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684489) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepiperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684489
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Namepiperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CCCNC2)C[C@@H]1C
InChIInChI=1S/C23H39N5O3/c1-15-13-26(23(30)31-20-4-3-9-24-12-20)22-10-17(5-8-21(22)28(15)16(2)29)18-11-25-27(14-18)19-6-7-19/h15,17-22,24-25H,3-14H2,1-2H3/t15-,17?,18?,20?,21?,22?/m0/s1
InChIKeyHEHVQYSZQDGIFW-FISFCSFISA-N
XLogP1.56
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 118080862
(2-fluoro-5-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 118081049
(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684315
(2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684330
[3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684442
propan-2-yl (3S)-4-acetyl-7-[1-[(2,2-difluorocyclopropyl)methyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684492
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-(2,2,2-trifluoroethyl)pyrazolidin-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684517
(3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684613
(5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684649
(2-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684815
(2,4-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684832
(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685069

Frequently Asked Questions

What is the IUPAC name of piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684489) is piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CCCNC2)C[C@@H]1C.
What is the InChIKey of piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HEHVQYSZQDGIFW-FISFCSFISA-N. The full InChI is InChI=1S/C23H39N5O3/c1-15-13-26(23(30)31-20-4-3-9-24-12-20)22-10-17(5-8-21(22)28(15)16(2)29)18-11-25-27(14-18)19-6-7-19/h15,17-22,24-25H,3-14H2,1-2H3/t15-,17?,18?,20?,21?,22?/m0/s1.
What are the key properties of piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).