propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C30H40N4O4 — CID 146340838

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340838) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 146340838
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: C=C/C(=C\C=C\C(=O)N1CC[C@H](N(C)C)C1)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1
• InChI: InChI=1S/C30H40N4O4/c1-7-22(9-8-10-28(35)32-16-15-25(19-32)31(5)6)24-13-14-26-27(17-24)33(30(37)38-20(2)3)18-21(4)34(26)29(36)23-11-12-23/h7-10,13-14,17,20-21,23,25H,1,11-12,15-16,18-19H2,2-6H3/b10-8+,22-9+/t21-,25-/m0/s1
• InChIKey: NDWHPHHTNBAYJM-XLAIRUTESA-N
• XLogP: 4.47
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 146340838) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is C=C/C(=C\C=C\C(=O)N1CC[C@H](N(C)C)C1)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1.

What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is NDWHPHHTNBAYJM-XLAIRUTESA-N. The full InChI is InChI=1S/C30H40N4O4/c1-7-22(9-8-10-28(35)32-16-15-25(19-32)31(5)6)24-13-14-26-27(17-24)33(30(37)38-20(2)3)18-21(4)34(26)29(36)23-11-12-23/h7-10,13-14,17,20-21,23,25H,1,11-12,15-16,18-19H2,2-6H3/b10-8+,22-9+/t21-,25-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 4.47, 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)-7-[(3E,5E)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-oxohepta-1,3,5-trien-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).