7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C26H26ClN5O6 — CID 73307447

IUPAC7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)C1CC2(CC(c3cccc(NC(=O)C4CCC(=O)N4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5O6/c27-16-4-6-18(7-5-16)37-13-23(34)32-14-26(12-21(32)24(28)35)11-20(31-38-26)15-2-1-3-17(10-15)29-25(36)19-8-9-22(33)30-19/h1-7,10,19,21H,8-9,11-14H2,(H2,28,35)(H,29,36)(H,30,33)
InChIKeyUEZLOJKIUBMMNR-UHFFFAOYSA-N
MW539.98 g/mol
LogP1.59
Rot. Bonds7

About 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 73307447) has the molecular formula C26H26ClN5O6 and a molecular weight of 539.98 g/mol. Its IUPAC name is 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID73307447
Molecular FormulaC26H26ClN5O6
Molecular Weight539.98 g/mol
Exact Mass539.16
IUPAC Name7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESNC(=O)C1CC2(CC(c3cccc(NC(=O)C4CCC(=O)N4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5O6/c27-16-4-6-18(7-5-16)37-13-23(34)32-14-26(12-21(32)24(28)35)11-20(31-38-26)15-2-1-3-17(10-15)29-25(36)19-8-9-22(33)30-19/h1-7,10,19,21H,8-9,11-14H2,(H2,28,35)(H,29,36)(H,30,33)
InChIKeyUEZLOJKIUBMMNR-UHFFFAOYSA-N
XLogP1.59
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 73307447) is 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is NC(=O)C1CC2(CC(c3cccc(NC(=O)C4CCC(=O)N4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is UEZLOJKIUBMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O6/c27-16-4-6-18(7-5-16)37-13-23(34)32-14-26(12-21(32)24(28)35)11-20(31-38-26)15-2-1-3-17(10-15)29-25(36)19-8-9-22(33)30-19/h1-7,10,19,21H,8-9,11-14H2,(H2,28,35)(H,29,36)(H,30,33).
What are the key properties of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 539.98 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 73307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).