but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate

C26H26ClN5O5 — CID 145292698

IUPACbut-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)OC)nc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H26ClN5O5/c1-3-4-11-37-26(35)32-10-9-31(15-23(32)28)24(33)16-5-7-18-19(27)13-21(30-22(18)12-16)17-6-8-20(29-14-17)25(34)36-2/h3,5-8,12-14,23H,1,4,9-11,15,28H2,2H3/t23-/m0/s1
InChIKeyUZNYUNKCLVDWEX-QHCPKHFHSA-N
MW523.98 g/mol
LogP3.49
Rot. Bonds6

About but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate

but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292698) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292698
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Namebut-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)OC)nc4)nc3c2)C[C@H]1N
InChIInChI=1S/C26H26ClN5O5/c1-3-4-11-37-26(35)32-10-9-31(15-23(32)28)24(33)16-5-7-18-19(27)13-21(30-22(18)12-16)17-6-8-20(29-14-17)25(34)36-2/h3,5-8,12-14,23H,1,4,9-11,15,28H2,2H3/t23-/m0/s1
InChIKeyUZNYUNKCLVDWEX-QHCPKHFHSA-N
XLogP3.49
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292698) is but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate is C=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)OC)nc4)nc3c2)C[C@H]1N.
What is the InChIKey of but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is UZNYUNKCLVDWEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-3-4-11-37-26(35)32-10-9-31(15-23(32)28)24(33)16-5-7-18-19(27)13-21(30-22(18)12-16)17-6-8-20(29-14-17)25(34)36-2/h3,5-8,12-14,23H,1,4,9-11,15,28H2,2H3/t23-/m0/s1.
What are the key properties of but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 523.98 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2S)-2-amino-4-[4-chloro-2-(6-methoxycarbonyl-3-pyridinyl)quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).