1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea

C25H35N3O2 — CID 146278147

IUPAC1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIInChI=1S/C25H35N3O2/c1-3-22(29)28-10-8-19(9-11-28)26-23(30)27-25-14-17-12-24(2,16-25)13-18(15-25)21-7-5-4-6-20(17)21/h4-7,17-19H,3,8-16H2,1-2H3,(H2,26,27,30)
InChIKeyTVVQOZPJEHXDMH-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.29
Rot. Bonds3

About 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea

1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea (PubChem CID 146278147) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea
PubChem CID146278147
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea
SMILESCCC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIInChI=1S/C25H35N3O2/c1-3-22(29)28-10-8-19(9-11-28)26-23(30)27-25-14-17-12-24(2,16-25)13-18(15-25)21-7-5-4-6-20(17)21/h4-7,17-19H,3,8-16H2,1-2H3,(H2,26,27,30)
InChIKeyTVVQOZPJEHXDMH-UHFFFAOYSA-N
XLogP4.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea?
The IUPAC name of 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea (CID 146278147) is 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea?
The canonical SMILES for 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea is CCC(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1.
What is the InChIKey of 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea?
The InChIKey is TVVQOZPJEHXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-3-22(29)28-10-8-19(9-11-28)26-23(30)27-25-14-17-12-24(2,16-25)13-18(15-25)21-7-5-4-6-20(17)21/h4-7,17-19H,3,8-16H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea?
1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea has a molecular weight of 409.57 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methyl-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)-3-(1-propanoylpiperidin-4-yl)urea is sourced from PubChem (CID 146278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).