1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C50H59F3N8O7 — CID 174198421

About 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 174198421) has the molecular formula C50H59F3N8O7 and a molecular weight of 941.06 g/mol. Its IUPAC name is 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 174198421
• Molecular Formula: C50H59F3N8O7
• Molecular Weight: 941.06 g/mol
• Exact Mass: 940.45
• IUPAC Name: 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C50H59F3N8O7/c1-30-56-41-27-44(67-3)39(26-40(41)46(57-30)55-28-33-22-37(50(51,52)53)25-38(54)23-33)34-4-6-35(7-5-34)47(63)59-16-10-31(11-17-59)15-21-68-29-32-12-18-60(19-13-32)48(64)36-8-9-43(66-2)42(24-36)61-20-14-45(62)58-49(61)65/h4,8-9,22-27,31-32,35H,5-7,10-21,28-29,54H2,1-3H3,(H,55,56,57)(H,58,62,65)
• InChIKey: UEISUOUBXRLMMM-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 181.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.06
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 174198421) is 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1.

What is the InChIKey of 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is UEISUOUBXRLMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59F3N8O7/c1-30-56-41-27-44(67-3)39(26-40(41)46(57-30)55-28-33-22-37(50(51,52)53)25-38(54)23-33)34-4-6-35(7-5-34)47(63)59-16-10-31(11-17-59)15-21-68-29-32-12-18-60(19-13-32)48(64)36-8-9-43(66-2)42(24-36)61-20-14-45(62)58-49(61)65/h4,8-9,22-27,31-32,35H,5-7,10-21,28-29,54H2,1-3H3,(H,55,56,57)(H,58,62,65).

What are the key properties of 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 941.06 g/mol, XLogP of 8.00, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-[1-[4-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carbonyl]piperidin-4-yl]ethoxymethyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 174198421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).