propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C27H33N5O3 — CID 144846761

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 144846761) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 144846761
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: Cc1cc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)cn1CCn1ccnc1
• InChI: InChI=1S/C27H33N5O3/c1-18(2)35-27(34)31-15-20(4)32(26(33)21-5-6-21)24-8-7-22(14-25(24)31)23-13-19(3)30(16-23)12-11-29-10-9-28-17-29/h7-10,13-14,16-18,20-21H,5-6,11-12,15H2,1-4H3/t20-/m0/s1
• InChIKey: PMPBIZDHUVJXMT-FQEVSTJZSA-N
• XLogP: 4.86
• TPSA: 72.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 144846761) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is Cc1cc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(=O)C2CC2)cn1CCn1ccnc1.

What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is PMPBIZDHUVJXMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18(2)35-27(34)31-15-20(4)32(26(33)21-5-6-21)24-8-7-22(14-25(24)31)23-13-19(3)30(16-23)12-11-29-10-9-28-17-29/h7-10,13-14,16-18,20-21H,5-6,11-12,15H2,1-4H3/t20-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).