[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C44H43F4N7O6 — CID 146614747

IUPAC[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCCN(CC)Cc1cccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)c1
InChIInChI=1S/C44H43F4N7O6/c1-5-53(6-2)24-27-9-7-10-30(20-27)61-42(58)34(51-40(56)38-26(3)19-29(22-33(38)45)54-17-18-60-25-37(54)44(46,47)48)21-28-12-13-35(39-31(28)11-8-15-50-39)55-41(57)32-14-16-49-23-36(32)52(4)43(55)59/h7-16,19-20,22-23,34,37H,5-6,17-18,21,24-25H2,1-4H3,(H,51,56)/t34?,37-/m1/s1
InChIKeyPJMRSWNPIZRLPJ-LZHPWXRPSA-N
MW841.86 g/mol
LogP5.64
Rot. Bonds12

About [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614747) has the molecular formula C44H43F4N7O6 and a molecular weight of 841.86 g/mol. Its IUPAC name is [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614747
Molecular FormulaC44H43F4N7O6
Molecular Weight841.86 g/mol
Exact Mass841.32
IUPAC Name[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCCN(CC)Cc1cccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)c1
InChIInChI=1S/C44H43F4N7O6/c1-5-53(6-2)24-27-9-7-10-30(20-27)61-42(58)34(51-40(56)38-26(3)19-29(22-33(38)45)54-17-18-60-25-37(54)44(46,47)48)21-28-12-13-35(39-31(28)11-8-15-50-39)55-41(57)32-14-16-49-23-36(32)52(4)43(55)59/h7-16,19-20,22-23,34,37H,5-6,17-18,21,24-25H2,1-4H3,(H,51,56)/t34?,37-/m1/s1
InChIKeyPJMRSWNPIZRLPJ-LZHPWXRPSA-N
XLogP5.64
TPSA140.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614747) is [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CCN(CC)Cc1cccc(OC(=O)C(Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)NC(=O)c2c(C)cc(N3CCOC[C@@H]3C(F)(F)F)cc2F)c1.
What is the InChIKey of [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is PJMRSWNPIZRLPJ-LZHPWXRPSA-N. The full InChI is InChI=1S/C44H43F4N7O6/c1-5-53(6-2)24-27-9-7-10-30(20-27)61-42(58)34(51-40(56)38-26(3)19-29(22-33(38)45)54-17-18-60-25-37(54)44(46,47)48)21-28-12-13-35(39-31(28)11-8-15-50-39)55-41(57)32-14-16-49-23-36(32)52(4)43(55)59/h7-16,19-20,22-23,34,37H,5-6,17-18,21,24-25H2,1-4H3,(H,51,56)/t34?,37-/m1/s1.
What are the key properties of [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
[3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 841.86 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylaminomethyl)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).