1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

C20H22ClN3O — CID 170115088

IUPAC1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(c2ccc(Cl)cc2)C12CCN(CC1=CCCC=C1)CC2
InChIInChI=1S/C20H22ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h2,4-9,15H,1,3,10-14H2
InChIKeyYHQBEMRNDQKSFL-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one

1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (PubChem CID 170115088) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
PubChem CID170115088
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=CN(c2ccc(Cl)cc2)C12CCN(CC1=CCCC=C1)CC2
InChIInChI=1S/C20H22ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h2,4-9,15H,1,3,10-14H2
InChIKeyYHQBEMRNDQKSFL-UHFFFAOYSA-N
XLogP3.83
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one (CID 170115088) is 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is O=C1N=CN(c2ccc(Cl)cc2)C12CCN(CC1=CCCC=C1)CC2.
What is the InChIKey of 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
The InChIKey is YHQBEMRNDQKSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c21-17-6-8-18(9-7-17)24-15-22-19(25)20(24)10-12-23(13-11-20)14-16-4-2-1-3-5-16/h2,4-9,15H,1,3,10-14H2.
What are the key properties of 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one?
1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one has a molecular weight of 355.87 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-8-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,8-triazaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 170115088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).