1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea

C20H27N3O2 — CID 136590657

IUPAC1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
SMILESCN1CCC(N(C)C(=O)NC2C3CCC2Cc2ccccc2C3)C1=O
InChIInChI=1S/C20H27N3O2/c1-22-10-9-17(19(22)24)23(2)20(25)21-18-15-7-8-16(18)12-14-6-4-3-5-13(14)11-15/h3-6,15-18H,7-12H2,1-2H3,(H,21,25)
InChIKeyRMTVGGKJGDTYJS-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.05
Rot. Bonds2

About 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea

1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea (PubChem CID 136590657) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
PubChem CID136590657
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea
SMILESCN1CCC(N(C)C(=O)NC2C3CCC2Cc2ccccc2C3)C1=O
InChIInChI=1S/C20H27N3O2/c1-22-10-9-17(19(22)24)23(2)20(25)21-18-15-7-8-16(18)12-14-6-4-3-5-13(14)11-15/h3-6,15-18H,7-12H2,1-2H3,(H,21,25)
InChIKeyRMTVGGKJGDTYJS-UHFFFAOYSA-N
XLogP2.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The IUPAC name of 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea (CID 136590657) is 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea.
What is the SMILES notation for 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The canonical SMILES for 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea is CN1CCC(N(C)C(=O)NC2C3CCC2Cc2ccccc2C3)C1=O.
What is the InChIKey of 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
The InChIKey is RMTVGGKJGDTYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-22-10-9-17(19(22)24)23(2)20(25)21-18-15-7-8-16(18)12-14-6-4-3-5-13(14)11-15/h3-6,15-18H,7-12H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea?
1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea has a molecular weight of 341.46 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methyl-2-oxopyrrolidin-3-yl)-3-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)urea is sourced from PubChem (CID 136590657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).