5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H24Cl2N6O2 — CID 135418152

IUPAC5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C22H24Cl2N6O2/c23-16-6-3-7-17(24)15(16)12-30-20-18(27-28-30)21(31)26-19(25-20)13-8-10-29(11-9-13)22(32)14-4-1-2-5-14/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,25,26,31)
InChIKeyHQNMEIMPBQXEHK-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.77
Rot. Bonds4

About 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135418152) has the molecular formula C22H24Cl2N6O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135418152
Molecular FormulaC22H24Cl2N6O2
Molecular Weight475.38 g/mol
Exact Mass474.13
IUPAC Name5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C22H24Cl2N6O2/c23-16-6-3-7-17(24)15(16)12-30-20-18(27-28-30)21(31)26-19(25-20)13-8-10-29(11-9-13)22(32)14-4-1-2-5-14/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,25,26,31)
InChIKeyHQNMEIMPBQXEHK-UHFFFAOYSA-N
XLogP3.77
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135418152) is 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(C1CCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HQNMEIMPBQXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O2/c23-16-6-3-7-17(24)15(16)12-30-20-18(27-28-30)21(31)26-19(25-20)13-8-10-29(11-9-13)22(32)14-4-1-2-5-14/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,25,26,31).
What are the key properties of 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 475.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135418152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).