6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C28H30N6O — CID 138374524

IUPAC6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCCC(NCc3ccccc3)C2)C(=O)N4)ccn1
InChIInChI=1S/C28H30N6O/c1-18-12-20(10-11-29-18)27-24-13-21-17-34(28(35)31-25(21)15-26(24)32-33-27)23-9-5-8-22(14-23)30-16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,22-23,30H,5,8-9,14,16-17H2,1H3,(H,31,35)(H,32,33)
InChIKeyPUNLKTQAEVDJOW-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.38
Rot. Bonds5

About 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 138374524) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID138374524
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCCC(NCc3ccccc3)C2)C(=O)N4)ccn1
InChIInChI=1S/C28H30N6O/c1-18-12-20(10-11-29-18)27-24-13-21-17-34(28(35)31-25(21)15-26(24)32-33-27)23-9-5-8-22(14-23)30-16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,22-23,30H,5,8-9,14,16-17H2,1H3,(H,31,35)(H,32,33)
InChIKeyPUNLKTQAEVDJOW-UHFFFAOYSA-N
XLogP5.38
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 138374524) is 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(C2CCCC(NCc3ccccc3)C2)C(=O)N4)ccn1.
What is the InChIKey of 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is PUNLKTQAEVDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-18-12-20(10-11-29-18)27-24-13-21-17-34(28(35)31-25(21)15-26(24)32-33-27)23-9-5-8-22(14-23)30-16-19-6-3-2-4-7-19/h2-4,6-7,10-13,15,22-23,30H,5,8-9,14,16-17H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 466.59 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 138374524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).