2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C41H37FN6O6 — CID 146614472

IUPAC2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C41H37FN6O6/c1-24-19-28(47-15-17-53-18-16-47)22-32(42)36(24)38(49)45-33(40(51)54-29-10-8-25-5-3-6-26(25)20-29)21-27-9-11-34(37-30(27)7-4-13-44-37)48-39(50)31-12-14-43-23-35(31)46(2)41(48)52/h4,7-14,19-20,22-23,33H,3,5-6,15-18,21H2,1-2H3,(H,45,49)
InChIKeyVABAIDQJWCEFQW-UHFFFAOYSA-N
MW728.78 g/mol
LogP4.35
Rot. Bonds8

About 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614472) has the molecular formula C41H37FN6O6 and a molecular weight of 728.78 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614472
Molecular FormulaC41H37FN6O6
Molecular Weight728.78 g/mol
Exact Mass728.28
IUPAC Name2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2
InChIInChI=1S/C41H37FN6O6/c1-24-19-28(47-15-17-53-18-16-47)22-32(42)36(24)38(49)45-33(40(51)54-29-10-8-25-5-3-6-26(25)20-29)21-27-9-11-34(37-30(27)7-4-13-44-37)48-39(50)31-12-14-43-23-35(31)46(2)41(48)52/h4,7-14,19-20,22-23,33H,3,5-6,15-18,21H2,1-2H3,(H,45,49)
InChIKeyVABAIDQJWCEFQW-UHFFFAOYSA-N
XLogP4.35
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614472) is 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)CCC2.
What is the InChIKey of 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is VABAIDQJWCEFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN6O6/c1-24-19-28(47-15-17-53-18-16-47)22-32(42)36(24)38(49)45-33(40(51)54-29-10-8-25-5-3-6-26(25)20-29)21-27-9-11-34(37-30(27)7-4-13-44-37)48-39(50)31-12-14-43-23-35(31)46(2)41(48)52/h4,7-14,19-20,22-23,33H,3,5-6,15-18,21H2,1-2H3,(H,45,49).
What are the key properties of 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 728.78 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-5-yl 2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).