1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

C31H46N6O4 — CID 123862452

About 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 123862452) has the molecular formula C31H46N6O4 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• PubChem CID: 123862452
• Molecular Formula: C31H46N6O4
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.36
• IUPAC Name: 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• SMILES: CCc1nc2cc(C=CC(C)(C)C(O)NC(C(=O)NC(C)C(=O)N3CCCC(C(N)=O)N3)C(C)C)ccc2cc1C
• InChI: InChI=1S/C31H46N6O4/c1-8-23-19(4)16-22-12-11-21(17-25(22)34-23)13-14-31(6,7)30(41)35-26(18(2)3)28(39)33-20(5)29(40)37-15-9-10-24(36-37)27(32)38/h11-14,16-18,20,24,26,30,35-36,41H,8-10,15H2,1-7H3,(H2,32,38)(H,33,39)
• InChIKey: RBHBORQGUAAZSV-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 149.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The IUPAC name of 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (CID 123862452) is 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

What is the SMILES notation for 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The canonical SMILES for 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is CCc1nc2cc(C=CC(C)(C)C(O)NC(C(=O)NC(C)C(=O)N3CCCC(C(N)=O)N3)C(C)C)ccc2cc1C.

What is the InChIKey of 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The InChIKey is RBHBORQGUAAZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O4/c1-8-23-19(4)16-22-12-11-21(17-25(22)34-23)13-14-31(6,7)30(41)35-26(18(2)3)28(39)33-20(5)29(40)37-15-9-10-24(36-37)27(32)38/h11-14,16-18,20,24,26,30,35-36,41H,8-10,15H2,1-7H3,(H2,32,38)(H,33,39).

What are the key properties of 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[4-(2-ethyl-3-methylquinolin-7-yl)-1-hydroxy-2,2-dimethylbut-3-enyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 123862452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).