1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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

C52H63ClF3N9O6 — CID 174208558

IUPAC1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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
SMILESCOc1cc2nc(C)nc(NC(C)c3cc(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
InChIInChI=1S/C52H63ClF3N9O6/c1-31(36-24-37(52(54,55)56)27-38(57)25-36)58-47-40-28-45(44(70-3)29-42(40)59-32(2)60-47)71-39-10-19-63(20-11-39)48(67)34-8-17-62(18-9-34)30-33-6-13-51(14-7-33)15-22-64(23-16-51)49(68)35-4-5-41(53)43(26-35)65-21-12-46(66)61-50(65)69/h4-5,24-29,31,33-34,39H,6-23,30,57H2,1-3H3,(H,58,59,60)(H,61,66,69)
InChIKeyZYTQBLREYWHRJE-UHFFFAOYSA-N
MW1002.58 g/mol
LogP9.02
Rot. Bonds11

About 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 174208558) has the molecular formula C52H63ClF3N9O6 and a molecular weight of 1002.58 g/mol. Its IUPAC name is 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 Name1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 CID174208558
Molecular FormulaC52H63ClF3N9O6
Molecular Weight1002.58 g/mol
Exact Mass1001.45
IUPAC Name1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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
SMILESCOc1cc2nc(C)nc(NC(C)c3cc(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
InChIInChI=1S/C52H63ClF3N9O6/c1-31(36-24-37(52(54,55)56)27-38(57)25-36)58-47-40-28-45(44(70-3)29-42(40)59-32(2)60-47)71-39-10-19-63(20-11-39)48(67)34-8-17-62(18-9-34)30-33-6-13-51(14-7-33)15-22-64(23-16-51)49(68)35-4-5-41(53)43(26-35)65-21-12-46(66)61-50(65)69/h4-5,24-29,31,33-34,39H,6-23,30,57H2,1-3H3,(H,58,59,60)(H,61,66,69)
InChIKeyZYTQBLREYWHRJE-UHFFFAOYSA-N
XLogP9.02
TPSA175.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.58
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 174208558) is 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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(NC(C)c3cc(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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 ZYTQBLREYWHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63ClF3N9O6/c1-31(36-24-37(52(54,55)56)27-38(57)25-36)58-47-40-28-45(44(70-3)29-42(40)59-32(2)60-47)71-39-10-19-63(20-11-39)48(67)34-8-17-62(18-9-34)30-33-6-13-51(14-7-33)15-22-64(23-16-51)49(68)35-4-5-41(53)43(26-35)65-21-12-46(66)61-50(65)69/h4-5,24-29,31,33-34,39H,6-23,30,57H2,1-3H3,(H,58,59,60)(H,61,66,69).
What are the key properties of 1-[5-[9-[[4-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 1002.58 g/mol, XLogP of 9.02, 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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-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 174208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).