5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate

C29H36N4O7 — CID 90806888

IUPAC5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1cc(OC2CCCC2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C29H36N4O7/c1-2-38-26(34)13-12-23(28(36)40-29(37)33-16-14-30-15-17-33)32-27(35)25-19-22(39-21-10-6-7-11-21)18-24(31-25)20-8-4-3-5-9-20/h3-5,8-9,18-19,21,23,30H,2,6-7,10-17H2,1H3,(H,32,35)
InChIKeyVGTFRWYWUUNUPK-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.08
Rot. Bonds10

About 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate

5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate (PubChem CID 90806888) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate
PubChem CID90806888
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Name5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1cc(OC2CCCC2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C29H36N4O7/c1-2-38-26(34)13-12-23(28(36)40-29(37)33-16-14-30-15-17-33)32-27(35)25-19-22(39-21-10-6-7-11-21)18-24(31-25)20-8-4-3-5-9-20/h3-5,8-9,18-19,21,23,30H,2,6-7,10-17H2,1H3,(H,32,35)
InChIKeyVGTFRWYWUUNUPK-UHFFFAOYSA-N
XLogP3.08
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate with MolForge

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Related Compounds

tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate
CID 90113918
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(1-methylpiperidin-4-yl)oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45141134
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-5-oxo-4-[[6-phenyl-4-(2-piperidin-2-ylethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 45139950
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45141345
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67444124
ethyl 3-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 68959714
(4S)-4-[(4-butoxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 45270314
ethyl 4-[5-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462370
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45142449
ethyl 4-[(2S)-2-[[4-(1-ethoxyethenyl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651846
ethyl 4-[2-[[4-(3-hydroxypyrrolidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 66651679

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate (CID 90806888) is 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1cc(OC2CCCC2)cc(-c2ccccc2)n1)C(=O)OC(=O)N1CCNCC1.
What is the InChIKey of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate?
The InChIKey is VGTFRWYWUUNUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-2-38-26(34)13-12-23(28(36)40-29(37)33-16-14-30-15-17-33)32-27(35)25-19-22(39-21-10-6-7-11-21)18-24(31-25)20-8-4-3-5-9-20/h3-5,8-9,18-19,21,23,30H,2,6-7,10-17H2,1H3,(H,32,35).
What are the key properties of 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate?
5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate has a molecular weight of 552.63 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-(piperazine-1-carbonyl) 2-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]pentanedioate is sourced from PubChem (CID 90806888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).