propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H43N5O3 — CID 140684731

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(C4CCNCC4)C3)CC21
InChIInChI=1S/C25H43N5O3/c1-16(2)33-25(32)28-14-17(3)30(24(31)18-4-5-18)22-7-6-19(12-23(22)28)20-13-27-29(15-20)21-8-10-26-11-9-21/h16-23,26-27H,4-15H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1
InChIKeyQAOMDNIZLYPRAR-BDMJFGJPSA-N
MW461.65 g/mol
LogP2.20
Rot. Bonds4

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

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684731) has the molecular formula C25H43N5O3 and a molecular weight of 461.65 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684731
Molecular FormulaC25H43N5O3
Molecular Weight461.65 g/mol
Exact Mass461.34
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(C4CCNCC4)C3)CC21
InChIInChI=1S/C25H43N5O3/c1-16(2)33-25(32)28-14-17(3)30(24(31)18-4-5-18)22-7-6-19(12-23(22)28)20-13-27-29(15-20)21-8-10-26-11-9-21/h16-23,26-27H,4-15H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1
InChIKeyQAOMDNIZLYPRAR-BDMJFGJPSA-N
XLogP2.20
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684731) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(C4CCNCC4)C3)CC21.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is QAOMDNIZLYPRAR-BDMJFGJPSA-N. The full InChI is InChI=1S/C25H43N5O3/c1-16(2)33-25(32)28-14-17(3)30(24(31)18-4-5-18)22-7-6-19(12-23(22)28)20-13-27-29(15-20)21-8-10-26-11-9-21/h16-23,26-27H,4-15H2,1-3H3/t17-,19?,20?,22?,23?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 461.65 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).