3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone

C20H24N4O2 — CID 128883561

IUPAC3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1OCCc2ccccc21)N1CCC(n2ncc3c2CNC3)CC1
InChIInChI=1S/C20H24N4O2/c25-20(19-17-4-2-1-3-14(17)7-10-26-19)23-8-5-16(6-9-23)24-18-13-21-11-15(18)12-22-24/h1-4,12,16,19,21H,5-11,13H2
InChIKeyXHKRDEVLSCHQDC-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.96
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone

3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 128883561) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID128883561
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1OCCc2ccccc21)N1CCC(n2ncc3c2CNC3)CC1
InChIInChI=1S/C20H24N4O2/c25-20(19-17-4-2-1-3-14(17)7-10-26-19)23-8-5-16(6-9-23)24-18-13-21-11-15(18)12-22-24/h1-4,12,16,19,21H,5-11,13H2
InChIKeyXHKRDEVLSCHQDC-UHFFFAOYSA-N
XLogP1.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone (CID 128883561) is 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone is O=C(C1OCCc2ccccc21)N1CCC(n2ncc3c2CNC3)CC1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is XHKRDEVLSCHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-20(19-17-4-2-1-3-14(17)7-10-26-19)23-8-5-16(6-9-23)24-18-13-21-11-15(18)12-22-24/h1-4,12,16,19,21H,5-11,13H2.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 128883561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).