propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C23H41N5O5S — CID 140684723

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684723) has the molecular formula C23H41N5O5S and a molecular weight of 499.68 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• PubChem CID: 140684723
• Molecular Formula: C23H41N5O5S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.28
• IUPAC Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
• SMILES: CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CNN(CCNS(C)(=O)=O)C3)CC21
• InChI: InChI=1S/C23H41N5O5S/c1-15(2)33-23(30)27-13-16(3)28(22(29)17-5-6-17)20-8-7-18(11-21(20)27)19-12-24-26(14-19)10-9-25-34(4,31)32/h15-21,24-25H,5-14H2,1-4H3/t16-,18?,19?,20?,21?/m0/s1
• InChIKey: ZRMZFUZDMOXBPY-DPYIETLKSA-N
• XLogP: 1.00
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684723) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-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(CCNS(C)(=O)=O)C3)CC21.

What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

The InChIKey is ZRMZFUZDMOXBPY-DPYIETLKSA-N. The full InChI is InChI=1S/C23H41N5O5S/c1-15(2)33-23(30)27-13-16(3)28(22(29)17-5-6-17)20-8-7-18(11-21(20)27)19-12-24-26(14-19)10-9-25-34(4,31)32/h15-21,24-25H,5-14H2,1-4H3/t16-,18?,19?,20?,21?/m0/s1.

What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).