1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C46H52ClF3N8O7 — CID 166066177

About 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 166066177) has the molecular formula C46H52ClF3N8O7 and a molecular weight of 921.42 g/mol. Its IUPAC name is 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 166066177
• Molecular Formula: C46H52ClF3N8O7
• Molecular Weight: 921.42 g/mol
• Exact Mass: 920.36
• IUPAC Name: 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1OC1CCN(CC2CCC3(CC2)CCN(C(=O)c2ccc(Cl)c(N4CCC(=O)NC4=O)c2)CC3)CC1
• InChI: InChI=1S/C46H52ClF3N8O7/c1-27(31-20-32(46(48,49)50)23-33(21-31)58(62)63)51-42-35-24-40(39(64-3)25-37(35)52-28(2)53-42)65-34-8-15-55(16-9-34)26-29-6-11-45(12-7-29)13-18-56(19-14-45)43(60)30-4-5-36(47)38(22-30)57-17-10-41(59)54-44(57)61/h4-5,20-25,27,29,34H,6-19,26H2,1-3H3,(H,51,52,53)(H,54,59,61)/t27-/m1/s1
• InChIKey: NHUCBSKDTDOXNL-HHHXNRCGSA-N
• XLogP: 9.10
• TPSA: 172.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.42
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 166066177) is 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1OC1CCN(CC2CCC3(CC2)CCN(C(=O)c2ccc(Cl)c(N4CCC(=O)NC4=O)c2)CC3)CC1.

What is the InChIKey of 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is NHUCBSKDTDOXNL-HHHXNRCGSA-N. The full InChI is InChI=1S/C46H52ClF3N8O7/c1-27(31-20-32(46(48,49)50)23-33(21-31)58(62)63)51-42-35-24-40(39(64-3)25-37(35)52-28(2)53-42)65-34-8-15-55(16-9-34)26-29-6-11-45(12-7-29)13-18-56(19-14-45)43(60)30-4-5-36(47)38(22-30)57-17-10-41(59)54-44(57)61/h4-5,20-25,27,29,34H,6-19,26H2,1-3H3,(H,51,52,53)(H,54,59,61)/t27-/m1/s1.

What are the key properties of 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 921.42 g/mol, XLogP of 9.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[9-[[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166066177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).