ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

C24H29N5O4 — CID 55552882

IUPACethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c(C)n(CC)c1C
InChIInChI=1S/C24H29N5O4/c1-6-28-15(4)17(21(16(28)5)23(32)33-8-3)13-14-20(30)26-27-24-25-19-12-10-9-11-18(19)22(31)29(24)7-2/h9-14H,6-8H2,1-5H3,(H,25,27)(H,26,30)/b14-13+
InChIKeyNPNGZUYCKRBOSG-BUHFOSPRSA-N
MW451.53 g/mol
LogP3.19
Rot. Bonds8

About ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 55552882) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID55552882
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nameethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c(C)n(CC)c1C
InChIInChI=1S/C24H29N5O4/c1-6-28-15(4)17(21(16(28)5)23(32)33-8-3)13-14-20(30)26-27-24-25-19-12-10-9-11-18(19)22(31)29(24)7-2/h9-14H,6-8H2,1-5H3,(H,25,27)(H,26,30)/b14-13+
InChIKeyNPNGZUYCKRBOSG-BUHFOSPRSA-N
XLogP3.19
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate (CID 55552882) is ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(/C=C/C(=O)NNc2nc3ccccc3c(=O)n2CC)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NPNGZUYCKRBOSG-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-6-28-15(4)17(21(16(28)5)23(32)33-8-3)13-14-20(30)26-27-24-25-19-12-10-9-11-18(19)22(31)29(24)7-2/h9-14H,6-8H2,1-5H3,(H,25,27)(H,26,30)/b14-13+.
What are the key properties of ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(E)-3-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 55552882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).