(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate

C27H36N4O5 — CID 167094537

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate
SMILESCCN(CC)CCNC(=O)CCc1ccc2ccc(C(C)CCC(=O)ON3C(=O)CCC3=O)cc2n1
InChIInChI=1S/C27H36N4O5/c1-4-30(5-2)17-16-28-24(32)12-11-22-10-9-20-7-8-21(18-23(20)29-22)19(3)6-15-27(35)36-31-25(33)13-14-26(31)34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,32)
InChIKeyXSTILCKXMLEOOT-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.12
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate (PubChem CID 167094537) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate
PubChem CID167094537
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate
SMILESCCN(CC)CCNC(=O)CCc1ccc2ccc(C(C)CCC(=O)ON3C(=O)CCC3=O)cc2n1
InChIInChI=1S/C27H36N4O5/c1-4-30(5-2)17-16-28-24(32)12-11-22-10-9-20-7-8-21(18-23(20)29-22)19(3)6-15-27(35)36-31-25(33)13-14-26(31)34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,32)
InChIKeyXSTILCKXMLEOOT-UHFFFAOYSA-N
XLogP3.12
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate (CID 167094537) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate is CCN(CC)CCNC(=O)CCc1ccc2ccc(C(C)CCC(=O)ON3C(=O)CCC3=O)cc2n1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate?
The InChIKey is XSTILCKXMLEOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-4-30(5-2)17-16-28-24(32)12-11-22-10-9-20-7-8-21(18-23(20)29-22)19(3)6-15-27(35)36-31-25(33)13-14-26(31)34/h7-10,18-19H,4-6,11-17H2,1-3H3,(H,28,32).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate has a molecular weight of 496.61 g/mol, XLogP of 3.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]quinolin-7-yl]pentanoate is sourced from PubChem (CID 167094537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).