propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate

C29H35N3O5 — CID 160978888

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 160978888) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 160978888
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CCC(=O)CN(C)C(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)cc1
• InChI: InChI=1S/C29H35N3O5/c1-6-24(33)17-30(5)27(34)21-9-7-20(8-10-21)23-13-14-25-26(15-23)31(29(36)37-18(2)3)16-19(4)32(25)28(35)22-11-12-22/h7-10,13-15,18-19,22H,6,11-12,16-17H2,1-5H3/t19-/m0/s1
• InChIKey: SZGBPHRYOZXWTR-IBGZPJMESA-N
• XLogP: 4.90
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 160978888) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate is CCC(=O)CN(C)C(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)cc1.

What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is SZGBPHRYOZXWTR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35N3O5/c1-6-24(33)17-30(5)27(34)21-9-7-20(8-10-21)23-13-14-25-26(15-23)31(29(36)37-18(2)3)16-19(4)32(25)28(35)22-11-12-22/h7-10,13-15,18-19,22H,6,11-12,16-17H2,1-5H3/t19-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 160978888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).