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

C26H28N6OS — CID 137101344

IUPAC3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(C)s3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H28N6OS/c1-16-10-18(7-8-27-16)25-22-11-19-13-32(26(33)28-23(19)12-24(22)29-30-25)20-4-3-9-31(14-20)15-21-6-5-17(2)34-21/h5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,28,33)(H,29,30)/t20-/m1/s1
InChIKeySEOVTQIUQYYKAI-HXUWFJFHSA-N
MW472.62 g/mol
LogP5.32
Rot. Bonds4

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

3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101344) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]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-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101344
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(C)s3)C2)C(=O)N4)ccn1
InChIInChI=1S/C26H28N6OS/c1-16-10-18(7-8-27-16)25-22-11-19-13-32(26(33)28-23(19)12-24(22)29-30-25)20-4-3-9-31(14-20)15-21-6-5-17(2)34-21/h5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,28,33)(H,29,30)/t20-/m1/s1
InChIKeySEOVTQIUQYYKAI-HXUWFJFHSA-N
XLogP5.32
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.32
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-[(5-methylthiophen-2-yl)methyl]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-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101344) is 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]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-[(5-methylthiophen-2-yl)methyl]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-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(C)s3)C2)C(=O)N4)ccn1.
What is the InChIKey of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is SEOVTQIUQYYKAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-16-10-18(7-8-27-16)25-22-11-19-13-32(26(33)28-23(19)12-24(22)29-30-25)20-4-3-9-31(14-20)15-21-6-5-17(2)34-21/h5-8,10-12,20H,3-4,9,13-15H2,1-2H3,(H,28,33)(H,29,30)/t20-/m1/s1.
What are the key properties of 3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 472.62 g/mol, XLogP of 5.32, 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-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).