ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione

C102H86F9N15O10 — CID 159770956

IUPACethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(Nc3c(C(=O)O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C35H32F3N5O3.C34H26F3N5O4.C33H28F3N5O3/c1-3-32(44)43-15-13-42(14-16-43)31-12-10-25(19-28(31)35(36,37)38)41-33-26-18-22(24-17-23-7-5-6-8-29(23)39-20-24)9-11-30(26)40-21-27(33)34(45)46-4-2;1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45;1-2-30(42)41-13-11-40(12-14-41)29-10-8-23(17-26(29)33(34,35)36)39-31-24-16-20(7-9-28(24)38-19-25(31)32(43)44)22-15-21-5-3-4-6-27(21)37-18-22/h5-12,17-21H,3-4,13-16H2,1-2H3,(H,40,41);3-10,15-19H,2,11-14H2,1H3;3-10,15-19H,2,11-14H2,1H3,(H,38,39)(H,43,44)
InChIKeyNGCKDDACBXALRZ-UHFFFAOYSA-N
MW1852.89 g/mol
LogP20.20
Rot. Bonds17

About ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione

ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione (PubChem CID 159770956) has the molecular formula C102H86F9N15O10 and a molecular weight of 1852.89 g/mol. Its IUPAC name is ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione.

Molecular Properties

Compound Nameethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
PubChem CID159770956
Molecular FormulaC102H86F9N15O10
Molecular Weight1852.89 g/mol
Exact Mass1851.65
IUPAC Nameethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(Nc3c(C(=O)O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C35H32F3N5O3.C34H26F3N5O4.C33H28F3N5O3/c1-3-32(44)43-15-13-42(14-16-43)31-12-10-25(19-28(31)35(36,37)38)41-33-26-18-22(24-17-23-7-5-6-8-29(23)39-20-24)9-11-30(26)40-21-27(33)34(45)46-4-2;1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45;1-2-30(42)41-13-11-40(12-14-41)29-10-8-23(17-26(29)33(34,35)36)39-31-24-16-20(7-9-28(24)38-19-25(31)32(43)44)22-15-21-5-3-4-6-27(21)37-18-22/h5-12,17-21H,3-4,13-16H2,1-2H3,(H,40,41);3-10,15-19H,2,11-14H2,1H3;3-10,15-19H,2,11-14H2,1H3,(H,38,39)(H,43,44)
InChIKeyNGCKDDACBXALRZ-UHFFFAOYSA-N
XLogP20.20
TPSA287.86 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.89
LogP ≤ 520.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The IUPAC name of ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione (CID 159770956) is ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione.
What is the SMILES notation for ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The canonical SMILES for ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione is CCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(Nc3c(C(=O)O)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCOC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(=O)CC)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
The InChIKey is NGCKDDACBXALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O3.C34H26F3N5O4.C33H28F3N5O3/c1-3-32(44)43-15-13-42(14-16-43)31-12-10-25(19-28(31)35(36,37)38)41-33-26-18-22(24-17-23-7-5-6-8-29(23)39-20-24)9-11-30(26)40-21-27(33)34(45)46-4-2;1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45;1-2-30(42)41-13-11-40(12-14-41)29-10-8-23(17-26(29)33(34,35)36)39-31-24-16-20(7-9-28(24)38-19-25(31)32(43)44)22-15-21-5-3-4-6-27(21)37-18-22/h5-12,17-21H,3-4,13-16H2,1-2H3,(H,40,41);3-10,15-19H,2,11-14H2,1H3;3-10,15-19H,2,11-14H2,1H3,(H,38,39)(H,43,44).
What are the key properties of ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione?
ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione has a molecular weight of 1852.89 g/mol, XLogP of 20.20, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione is sourced from PubChem (CID 159770956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).