(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate

C32H35N3O5 — CID 140934843

IUPAC(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)OC4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C32H35N3O5/c1-22-21-23(2)35-20-19-26(31(35)33-22)32(39)34-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-30-27(36)17-18-28(30)37/h13-16,19-21,30H,3-8,10,12,17-18H2,1-2H3,(H,34,39)
InChIKeyKVLACNCPJQDABQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.52
Rot. Bonds11

About (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate

(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate (PubChem CID 140934843) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate.

Molecular Properties

Compound Name(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
PubChem CID140934843
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)OC4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C32H35N3O5/c1-22-21-23(2)35-20-19-26(31(35)33-22)32(39)34-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-30-27(36)17-18-28(30)37/h13-16,19-21,30H,3-8,10,12,17-18H2,1-2H3,(H,34,39)
InChIKeyKVLACNCPJQDABQ-UHFFFAOYSA-N
XLogP5.52
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The IUPAC name of (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate (CID 140934843) is (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The canonical SMILES for (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate is Cc1cc(C)n2ccc(C(=O)Nc3ccc(C#CCCCCCCCCC(=O)OC4C(=O)CCC4=O)cc3)c2n1.
What is the InChIKey of (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
The InChIKey is KVLACNCPJQDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-22-21-23(2)35-20-19-26(31(35)33-22)32(39)34-25-15-13-24(14-16-25)11-9-7-5-3-4-6-8-10-12-29(38)40-30-27(36)17-18-28(30)37/h13-16,19-21,30H,3-8,10,12,17-18H2,1-2H3,(H,34,39).
What are the key properties of (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate?
(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate has a molecular weight of 541.65 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate is sourced from PubChem (CID 140934843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).