methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate

C35H37N5O7 — CID 123672729

IUPACmethyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)Nc1cc(C2CCCN2C(C)=O)c(Oc2ccc(C(=O)N3CCC3)nc2)cc1C#Cc1ccc(CCC(=O)OC)cn1
InChIInChI=1S/C35H37N5O7/c1-4-46-35(44)38-30-20-28(31-7-5-18-40(31)23(2)41)32(47-27-13-14-29(37-22-27)34(43)39-16-6-17-39)19-25(30)10-12-26-11-8-24(21-36-26)9-15-33(42)45-3/h8,11,13-14,19-22,31H,4-7,9,15-18H2,1-3H3,(H,38,44)
InChIKeyTXLJLIXXTLOFKP-UHFFFAOYSA-N
MW639.71 g/mol
LogP4.87
Rot. Bonds9

About methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate

methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate (PubChem CID 123672729) has the molecular formula C35H37N5O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate
PubChem CID123672729
Molecular FormulaC35H37N5O7
Molecular Weight639.71 g/mol
Exact Mass639.27
IUPAC Namemethyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)Nc1cc(C2CCCN2C(C)=O)c(Oc2ccc(C(=O)N3CCC3)nc2)cc1C#Cc1ccc(CCC(=O)OC)cn1
InChIInChI=1S/C35H37N5O7/c1-4-46-35(44)38-30-20-28(31-7-5-18-40(31)23(2)41)32(47-27-13-14-29(37-22-27)34(43)39-16-6-17-39)19-25(30)10-12-26-11-8-24(21-36-26)9-15-33(42)45-3/h8,11,13-14,19-22,31H,4-7,9,15-18H2,1-3H3,(H,38,44)
InChIKeyTXLJLIXXTLOFKP-UHFFFAOYSA-N
XLogP4.87
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate with MolForge

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Related Compounds

1-[5-[[6-[(2R)-1-acetylpyrrolidin-2-yl]-2-pyrazin-2-yl-1H-indol-5-yl]oxy]-2-pyridinyl]butan-1-one
CID 149040417
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
CID 19372829
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid
CID 91081692
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide
CID 90798362
ethyl 4-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 42920226
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199739
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
1-[(2R)-2-[5-[[6-(methoxymethyl)-3-pyridinyl]oxy]-2-pyrazin-2-yl-1H-indol-6-yl]pyrrolidin-1-yl]ethanone
CID 44815983
1-[2-[2-pyridin-2-yl-6-[4-(pyrrolidine-1-carbonyl)phenoxy]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145126
(3-phenoxypiperidin-1-yl)-(5-phenoxy-2-pyridinyl)methanone
CID 166232036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate (CID 123672729) is methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate is CCOC(=O)Nc1cc(C2CCCN2C(C)=O)c(Oc2ccc(C(=O)N3CCC3)nc2)cc1C#Cc1ccc(CCC(=O)OC)cn1.
What is the InChIKey of methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate?
The InChIKey is TXLJLIXXTLOFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O7/c1-4-46-35(44)38-30-20-28(31-7-5-18-40(31)23(2)41)32(47-27-13-14-29(37-22-27)34(43)39-16-6-17-39)19-25(30)10-12-26-11-8-24(21-36-26)9-15-33(42)45-3/h8,11,13-14,19-22,31H,4-7,9,15-18H2,1-3H3,(H,38,44).
What are the key properties of methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate?
methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate has a molecular weight of 639.71 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 123672729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).