3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C25H26N6OS — CID 137101274

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)ccn1
InChIInChI=1S/C25H26N6OS/c1-16-10-17(6-7-26-16)24-21-11-18-13-31(25(32)27-22(18)12-23(21)28-29-24)19-4-2-8-30(14-19)15-20-5-3-9-33-20/h3,5-7,9-12,19H,2,4,8,13-15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1
InChIKeyFZQAXPVYZDQOND-LJQANCHMSA-N
MW458.59 g/mol
LogP5.01
Rot. Bonds4

About 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101274) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101274
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)ccn1
InChIInChI=1S/C25H26N6OS/c1-16-10-17(6-7-26-16)24-21-11-18-13-31(25(32)27-22(18)12-23(21)28-29-24)19-4-2-8-30(14-19)15-20-5-3-9-33-20/h3,5-7,9-12,19H,2,4,8,13-15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1
InChIKeyFZQAXPVYZDQOND-LJQANCHMSA-N
XLogP5.01
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101274) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3cccs3)C2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is FZQAXPVYZDQOND-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-16-10-17(6-7-26-16)24-21-11-18-13-31(25(32)27-22(18)12-23(21)28-29-24)19-4-2-8-30(14-19)15-20-5-3-9-33-20/h3,5-7,9-12,19H,2,4,8,13-15H2,1H3,(H,27,32)(H,28,29)/t19-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 458.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).