1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

C22H26ClN3O — CID 162634011

IUPAC1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1ccc(CN2CCC3(CCc4c3nc(C3CC3)[nH]c4=O)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O/c1-14-2-3-15(12-18(14)23)13-26-10-8-22(9-11-26)7-6-17-19(22)24-20(16-4-5-16)25-21(17)27/h2-3,12,16H,4-11,13H2,1H3,(H,24,25,27)
InChIKeyXJNOCOOJQAPWDL-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.09
Rot. Bonds3

About 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one

1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (PubChem CID 162634011) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
PubChem CID162634011
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
SMILESCc1ccc(CN2CCC3(CCc4c3nc(C3CC3)[nH]c4=O)CC2)cc1Cl
InChIInChI=1S/C22H26ClN3O/c1-14-2-3-15(12-18(14)23)13-26-10-8-22(9-11-26)7-6-17-19(22)24-20(16-4-5-16)25-21(17)27/h2-3,12,16H,4-11,13H2,1H3,(H,24,25,27)
InChIKeyXJNOCOOJQAPWDL-UHFFFAOYSA-N
XLogP4.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The IUPAC name of 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one (CID 162634011) is 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is Cc1ccc(CN2CCC3(CCc4c3nc(C3CC3)[nH]c4=O)CC2)cc1Cl.
What is the InChIKey of 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
The InChIKey is XJNOCOOJQAPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14-2-3-15(12-18(14)23)13-26-10-8-22(9-11-26)7-6-17-19(22)24-20(16-4-5-16)25-21(17)27/h2-3,12,16H,4-11,13H2,1H3,(H,24,25,27).
What are the key properties of 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one?
1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one has a molecular weight of 383.92 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chloro-4-methylphenyl)methyl]-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one is sourced from PubChem (CID 162634011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).