(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate

C32H37Cl2N5O7 — CID 90208297

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21
InChIInChI=1S/C32H37Cl2N5O7/c33-24-4-3-5-26(32(24)34)38-15-13-37(14-16-38)12-1-2-17-45-22-6-7-23-21(18-28(41)36-25(23)19-22)20-35-27(40)8-11-31(44)46-39-29(42)9-10-30(39)43/h3-7,19,21H,1-2,8-18,20H2,(H,35,40)(H,36,41)
InChIKeySMCQUMQAHRGYBC-UHFFFAOYSA-N
MW674.58 g/mol
LogP3.90
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate (PubChem CID 90208297) has the molecular formula C32H37Cl2N5O7 and a molecular weight of 674.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate
PubChem CID90208297
Molecular FormulaC32H37Cl2N5O7
Molecular Weight674.58 g/mol
Exact Mass673.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)ON1C(=O)CCC1=O)NCC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21
InChIInChI=1S/C32H37Cl2N5O7/c33-24-4-3-5-26(32(24)34)38-15-13-37(14-16-38)12-1-2-17-45-22-6-7-23-21(18-28(41)36-25(23)19-22)20-35-27(40)8-11-31(44)46-39-29(42)9-10-30(39)43/h3-7,19,21H,1-2,8-18,20H2,(H,35,40)(H,36,41)
InChIKeySMCQUMQAHRGYBC-UHFFFAOYSA-N
XLogP3.90
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate (CID 90208297) is (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate is O=C(CCC(=O)ON1C(=O)CCC1=O)NCC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate?
The InChIKey is SMCQUMQAHRGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O7/c33-24-4-3-5-26(32(24)34)38-15-13-37(14-16-38)12-1-2-17-45-22-6-7-23-21(18-28(41)36-25(23)19-22)20-35-27(40)8-11-31(44)46-39-29(42)9-10-30(39)43/h3-7,19,21H,1-2,8-18,20H2,(H,35,40)(H,36,41).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate has a molecular weight of 674.58 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 90208297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).