ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate

C26H31N5O7 — CID 22185066

IUPACethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC)NC(=O)c2cc(OC(C)C#N)c3ccccc3n2)CC1
InChIInChI=1S/C26H31N5O7/c1-4-37-26(35)31-13-11-30(12-14-31)25(34)20(9-10-23(32)36-3)29-24(33)21-15-22(38-17(2)16-27)18-7-5-6-8-19(18)28-21/h5-8,15,17,20H,4,9-14H2,1-3H3,(H,29,33)
InChIKeyVBRBKQPDCBKYHH-UHFFFAOYSA-N
MW525.56 g/mol
LogP1.88
Rot. Bonds9

About ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 22185066) has the molecular formula C26H31N5O7 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID22185066
Molecular FormulaC26H31N5O7
Molecular Weight525.56 g/mol
Exact Mass525.22
IUPAC Nameethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC)NC(=O)c2cc(OC(C)C#N)c3ccccc3n2)CC1
InChIInChI=1S/C26H31N5O7/c1-4-37-26(35)31-13-11-30(12-14-31)25(34)20(9-10-23(32)36-3)29-24(33)21-15-22(38-17(2)16-27)18-7-5-6-8-19(18)28-21/h5-8,15,17,20H,4,9-14H2,1-3H3,(H,29,33)
InChIKeyVBRBKQPDCBKYHH-UHFFFAOYSA-N
XLogP1.88
TPSA151.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 22184807
methyl 5-(4-carbamoylpiperazin-1-yl)-4-[(4-methoxyquinoline-2-carbonyl)amino]-5-oxopentanoate
CID 22184808
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
ethyl 4-[2-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 22184855
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-1-oxobutan-2-yl)oxy-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 22184894
4-[[4-[(E)-2-carboxyethenyl]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22185097
ethyl 4-[2-[(8-methoxy-4-phenylmethoxyquinoline-2-carbonyl)amino]-5-oxo-5-phenylmethoxypentanoyl]piperazine-1-carboxylate
CID 22017519
1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid
CID 68599504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate (CID 22185066) is ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC)NC(=O)c2cc(OC(C)C#N)c3ccccc3n2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is VBRBKQPDCBKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7/c1-4-37-26(35)31-13-11-30(12-14-31)25(34)20(9-10-23(32)36-3)29-24(33)21-15-22(38-17(2)16-27)18-7-5-6-8-19(18)28-21/h5-8,15,17,20H,4,9-14H2,1-3H3,(H,29,33).
What are the key properties of ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22185066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).