4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide

C29H35N5O3 — CID 143244196

IUPAC4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide
SMILESCOC1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C4=CC=CCC4)(c4ccccc4)N=C3N)CC2)C1
InChIInChI=1S/C29H35N5O3/c1-37-25-14-8-13-24(19-25)31-28(36)33-17-15-21(16-18-33)20-34-26(35)29(32-27(34)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-6,8-11,13-14,21,24H,7,12,15-20H2,1H3,(H2,30,32)(H,31,36)
InChIKeyVRIQRXWXKIWVGF-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.60
Rot. Bonds6

About 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide

4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide (PubChem CID 143244196) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide
PubChem CID143244196
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide
SMILESCOC1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C4=CC=CCC4)(c4ccccc4)N=C3N)CC2)C1
InChIInChI=1S/C29H35N5O3/c1-37-25-14-8-13-24(19-25)31-28(36)33-17-15-21(16-18-33)20-34-26(35)29(32-27(34)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-6,8-11,13-14,21,24H,7,12,15-20H2,1H3,(H2,30,32)(H,31,36)
InChIKeyVRIQRXWXKIWVGF-UHFFFAOYSA-N
XLogP3.60
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide (CID 143244196) is 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide is COC1=CC=CC(NC(=O)N2CCC(CN3C(=O)C(C4=CC=CCC4)(c4ccccc4)N=C3N)CC2)C1.
What is the InChIKey of 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide?
The InChIKey is VRIQRXWXKIWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-37-25-14-8-13-24(19-25)31-28(36)33-17-15-21(16-18-33)20-34-26(35)29(32-27(34)30,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-6,8-11,13-14,21,24H,7,12,15-20H2,1H3,(H2,30,32)(H,31,36).
What are the key properties of 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide?
4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-cyclohexa-1,3-dien-1-yl-5-oxo-4-phenylimidazol-1-yl)methyl]-N-(5-methoxycyclohexa-2,4-dien-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143244196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).