1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea

C25H26N4O3 — CID 166219888

IUPAC1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea
SMILESCc1ccc(C(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccn2)cc1
InChIInChI=1S/C25H26N4O3/c1-15-5-7-16(8-6-15)22(19-4-2-3-11-26-19)28-25(32)27-12-13-29-23(30)20-17-9-10-18(14-17)21(20)24(29)31/h2-11,17-18,20-22H,12-14H2,1H3,(H2,27,28,32)
InChIKeyYKLVAEUNYRLZDR-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.59
Rot. Bonds6

About 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea (PubChem CID 166219888) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea
PubChem CID166219888
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea
SMILESCc1ccc(C(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccn2)cc1
InChIInChI=1S/C25H26N4O3/c1-15-5-7-16(8-6-15)22(19-4-2-3-11-26-19)28-25(32)27-12-13-29-23(30)20-17-9-10-18(14-17)21(20)24(29)31/h2-11,17-18,20-22H,12-14H2,1H3,(H2,27,28,32)
InChIKeyYKLVAEUNYRLZDR-UHFFFAOYSA-N
XLogP2.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
CID 122012499
1-(2,6-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]urea
CID 124711328
N-[(S)-(4-methylphenyl)-pyridin-2-ylmethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 125139659
1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36961565
1-[2-(2-methylphenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36524562
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 99622450
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119340859
4-methyl-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 145107639
(2R)-N-[(R)-(4-methylphenyl)-pyridin-2-ylmethyl]-6-oxopiperidine-2-carboxamide
CID 125140349
(2R)-N-[(S)-(4-methylphenyl)-pyridin-2-ylmethyl]-6-oxopiperidine-2-carboxamide
CID 125140347
1-(4-methylphenyl)-5-oxo-N-[phenyl(pyridin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 51152076

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea?
The IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea (CID 166219888) is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea.
What is the SMILES notation for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea?
The canonical SMILES for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea is Cc1ccc(C(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccn2)cc1.
What is the InChIKey of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea?
The InChIKey is YKLVAEUNYRLZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-5-7-16(8-6-15)22(19-4-2-3-11-26-19)28-25(32)27-12-13-29-23(30)20-17-9-10-18(14-17)21(20)24(29)31/h2-11,17-18,20-22H,12-14H2,1H3,(H2,27,28,32).
What are the key properties of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea?
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea has a molecular weight of 430.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[(4-methylphenyl)-pyridin-2-ylmethyl]urea is sourced from PubChem (CID 166219888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).