3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea

C27H40N6O — CID 90777237

IUPAC3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea
SMILESCCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C27H40N6O/c1-3-26-30-29-20(2)33(26)25-18-23-14-15-24(19-25)31(23)16-9-17-32(22-12-5-4-6-13-22)27(34)28-21-10-7-8-11-21/h4-6,12-13,21,23-25H,3,7-11,14-19H2,1-2H3,(H,28,34)
InChIKeyHMGXJRRVMAQELR-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.87
Rot. Bonds8

About 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea

3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea (PubChem CID 90777237) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea
PubChem CID90777237
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea
SMILESCCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C27H40N6O/c1-3-26-30-29-20(2)33(26)25-18-23-14-15-24(19-25)31(23)16-9-17-32(22-12-5-4-6-13-22)27(34)28-21-10-7-8-11-21/h4-6,12-13,21,23-25H,3,7-11,14-19H2,1-2H3,(H,28,34)
InChIKeyHMGXJRRVMAQELR-UHFFFAOYSA-N
XLogP4.87
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea?
The IUPAC name of 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea (CID 90777237) is 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea.
What is the SMILES notation for 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea?
The canonical SMILES for 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea is CCc1nnc(C)n1C1CC2CCC(C1)N2CCCN(C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea?
The InChIKey is HMGXJRRVMAQELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-3-26-30-29-20(2)33(26)25-18-23-14-15-24(19-25)31(23)16-9-17-32(22-12-5-4-6-13-22)27(34)28-21-10-7-8-11-21/h4-6,12-13,21,23-25H,3,7-11,14-19H2,1-2H3,(H,28,34).
What are the key properties of 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea?
3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea has a molecular weight of 464.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[3-[3-(3-ethyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea is sourced from PubChem (CID 90777237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).