methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C30H35N5O4 — CID 10369701

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccn2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H35N5O4/c1-4-6-11-27-32-19-25(34(27)20-22-12-14-23(15-13-22)29(37)39-3)18-26-28(36)33(17-7-5-2)30(38)35(26)21-24-10-8-9-16-31-24/h8-10,12-16,18-19H,4-7,11,17,20-21H2,1-3H3/b26-18-
InChIKeyHHMHGGNERDRKED-ITYLOYPMSA-N
MW529.64 g/mol
LogP5.06
Rot. Bonds12

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10369701) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10369701
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccn2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H35N5O4/c1-4-6-11-27-32-19-25(34(27)20-22-12-14-23(15-13-22)29(37)39-3)18-26-28(36)33(17-7-5-2)30(38)35(26)21-24-10-8-9-16-31-24/h8-10,12-16,18-19H,4-7,11,17,20-21H2,1-3H3/b26-18-
InChIKeyHHMHGGNERDRKED-ITYLOYPMSA-N
XLogP5.06
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10369701) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccccn2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is HHMHGGNERDRKED-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-4-6-11-27-32-19-25(34(27)20-22-12-14-23(15-13-22)29(37)39-3)18-26-28(36)33(17-7-5-2)30(38)35(26)21-24-10-8-9-16-31-24/h8-10,12-16,18-19H,4-7,11,17,20-21H2,1-3H3/b26-18-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 529.64 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).