(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

C26H32N4O2 — CID 157397897

IUPAC(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C26H32N4O2/c1-17(21-8-9-22(31)14-21)32-26-23-16-30(3)28-25(23)15-24(27-26)20-6-4-18(5-7-20)19-10-12-29(2)13-11-19/h4-7,15-17,19,21H,8-14H2,1-3H3/t17-,21+/m1/s1
InChIKeyGQYHOVBYBSMROX-UTKZUKDTSA-N
MW432.57 g/mol
LogP4.58
Rot. Bonds5

About (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 157397897) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID157397897
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1nc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C26H32N4O2/c1-17(21-8-9-22(31)14-21)32-26-23-16-30(3)28-25(23)15-24(27-26)20-6-4-18(5-7-20)19-10-12-29(2)13-11-19/h4-7,15-17,19,21H,8-14H2,1-3H3/t17-,21+/m1/s1
InChIKeyGQYHOVBYBSMROX-UTKZUKDTSA-N
XLogP4.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 157397897) is (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1nc(-c2ccc(C3CCN(C)CC3)cc2)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is GQYHOVBYBSMROX-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(21-8-9-22(31)14-21)32-26-23-16-30(3)28-25(23)15-24(27-26)20-6-4-18(5-7-20)19-10-12-29(2)13-11-19/h4-7,15-17,19,21H,8-14H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 432.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[2-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 157397897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).