[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate

C30H38Cl2N4O5 — CID 134425314

IUPAC[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate
SMILESC=Cc1ccc(=O)n(COC(=O)N2CCOCC2)c1/C=C(\C)OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C30H38Cl2N4O5/c1-3-24-9-10-28(37)36(22-41-30(38)35-16-19-39-20-17-35)27(24)21-23(2)40-18-5-4-11-33-12-14-34(15-13-33)26-8-6-7-25(31)29(26)32/h3,6-10,21H,1,4-5,11-20,22H2,2H3/b23-21+
InChIKeyXVYVSSBAJWAAIY-XTQSDGFTSA-N
MW605.56 g/mol
LogP5.20
Rot. Bonds11

About [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate

[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate (PubChem CID 134425314) has the molecular formula C30H38Cl2N4O5 and a molecular weight of 605.56 g/mol. Its IUPAC name is [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate
PubChem CID134425314
Molecular FormulaC30H38Cl2N4O5
Molecular Weight605.56 g/mol
Exact Mass604.22
IUPAC Name[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate
SMILESC=Cc1ccc(=O)n(COC(=O)N2CCOCC2)c1/C=C(\C)OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C30H38Cl2N4O5/c1-3-24-9-10-28(37)36(22-41-30(38)35-16-19-39-20-17-35)27(24)21-23(2)40-18-5-4-11-33-12-14-34(15-13-33)26-8-6-7-25(31)29(26)32/h3,6-10,21H,1,4-5,11-20,22H2,2H3/b23-21+
InChIKeyXVYVSSBAJWAAIY-XTQSDGFTSA-N
XLogP5.20
TPSA76.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate?
The IUPAC name of [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate (CID 134425314) is [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate?
The canonical SMILES for [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate is C=Cc1ccc(=O)n(COC(=O)N2CCOCC2)c1/C=C(\C)OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate?
The InChIKey is XVYVSSBAJWAAIY-XTQSDGFTSA-N. The full InChI is InChI=1S/C30H38Cl2N4O5/c1-3-24-9-10-28(37)36(22-41-30(38)35-16-19-39-20-17-35)27(24)21-23(2)40-18-5-4-11-33-12-14-34(15-13-33)26-8-6-7-25(31)29(26)32/h3,6-10,21H,1,4-5,11-20,22H2,2H3/b23-21+.
What are the key properties of [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate?
[2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate has a molecular weight of 605.56 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]prop-1-enyl]-3-ethenyl-6-oxo-1-pyridinyl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 134425314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).