3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one

C33H36Cl2N4O5 — CID 87752360

IUPAC3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C(=O)N2CC(=NOCc3ccccc3)CC2C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)o1
InChIInChI=1S/C33H36Cl2N4O5/c1-2-3-5-10-26-12-13-27(33(42)44-26)31(40)39-21-24(36-43-22-23-8-6-4-7-9-23)19-30(39)32(41)38-17-15-37(16-18-38)25-11-14-28(34)29(35)20-25/h4,6-9,11-14,20,30H,2-3,5,10,15-19,21-22H2,1H3
InChIKeyXXYMESKLCDKHKY-UHFFFAOYSA-N
MW639.58 g/mol
LogP5.82
Rot. Bonds10

About 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one

3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one (PubChem CID 87752360) has the molecular formula C33H36Cl2N4O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one.

Molecular Properties

Compound Name3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one
PubChem CID87752360
Molecular FormulaC33H36Cl2N4O5
Molecular Weight639.58 g/mol
Exact Mass638.21
IUPAC Name3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C(=O)N2CC(=NOCc3ccccc3)CC2C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)o1
InChIInChI=1S/C33H36Cl2N4O5/c1-2-3-5-10-26-12-13-27(33(42)44-26)31(40)39-21-24(36-43-22-23-8-6-4-7-9-23)19-30(39)32(41)38-17-15-37(16-18-38)25-11-14-28(34)29(35)20-25/h4,6-9,11-14,20,30H,2-3,5,10,15-19,21-22H2,1H3
InChIKeyXXYMESKLCDKHKY-UHFFFAOYSA-N
XLogP5.82
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one?
The IUPAC name of 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one (CID 87752360) is 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one.
What is the SMILES notation for 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one?
The canonical SMILES for 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one is CCCCCc1ccc(C(=O)N2CC(=NOCc3ccccc3)CC2C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)o1.
What is the InChIKey of 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one?
The InChIKey is XXYMESKLCDKHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O5/c1-2-3-5-10-26-12-13-27(33(42)44-26)31(40)39-21-24(36-43-22-23-8-6-4-7-9-23)19-30(39)32(41)38-17-15-37(16-18-38)25-11-14-28(34)29(35)20-25/h4,6-9,11-14,20,30H,2-3,5,10,15-19,21-22H2,1H3.
What are the key properties of 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one?
3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one has a molecular weight of 639.58 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-phenylmethoxyiminopyrrolidine-1-carbonyl]-6-pentylpyran-2-one is sourced from PubChem (CID 87752360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).