1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione

C51H61ClF3N9O6 — CID 174198182

About 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 174198182) has the molecular formula C51H61ClF3N9O6 and a molecular weight of 988.55 g/mol. Its IUPAC name is 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 174198182
• Molecular Formula: C51H61ClF3N9O6
• Molecular Weight: 988.55 g/mol
• Exact Mass: 987.44
• IUPAC Name: 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCN(C(=O)C2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1
• InChI: InChI=1S/C51H61ClF3N9O6/c1-31-58-41-28-43(69-2)44(27-39(41)46(59-31)57-29-33-23-36(51(53,54)55)26-37(56)24-33)70-38-9-18-62(19-10-38)47(66)34-7-16-61(17-8-34)30-32-5-12-50(13-6-32)14-21-63(22-15-50)48(67)35-3-4-40(52)42(25-35)64-20-11-45(65)60-49(64)68/h3-4,23-28,32,34,38H,5-22,29-30,56H2,1-2H3,(H,57,58,59)(H,60,65,68)
• InChIKey: YEUMFKTZOILSQD-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 175.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.55
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione (CID 174198182) is 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione is COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCN(C(=O)C2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1.

What is the InChIKey of 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

The InChIKey is YEUMFKTZOILSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61ClF3N9O6/c1-31-58-41-28-43(69-2)44(27-39(41)46(59-31)57-29-33-23-36(51(53,54)55)26-37(56)24-33)70-38-9-18-62(19-10-38)47(66)34-7-16-61(17-8-34)30-32-5-12-50(13-6-32)14-21-63(22-15-50)48(67)35-3-4-40(52)42(25-35)64-20-11-45(65)60-49(64)68/h3-4,23-28,32,34,38H,5-22,29-30,56H2,1-2H3,(H,57,58,59)(H,60,65,68).

What are the key properties of 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 988.55 g/mol, XLogP of 8.45, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]oxypiperidine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 174198182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).