4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C22H28N6O — CID 46901212

IUPAC4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1cc(N1CCNCC1)nc2-c1ccnc(NC2CCCCC2)c1
InChIInChI=1S/C22H28N6O/c29-22-17-13-20(28-10-8-23-9-11-28)27-21(18(17)14-25-22)15-6-7-24-19(12-15)26-16-4-2-1-3-5-16/h6-7,12-13,16,23H,1-5,8-11,14H2,(H,24,26)(H,25,29)
InChIKeyCJJASWBBFFHYHU-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.54
Rot. Bonds4

About 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 46901212) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
PubChem CID46901212
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NCc2c1cc(N1CCNCC1)nc2-c1ccnc(NC2CCCCC2)c1
InChIInChI=1S/C22H28N6O/c29-22-17-13-20(28-10-8-23-9-11-28)27-21(18(17)14-25-22)15-6-7-24-19(12-15)26-16-4-2-1-3-5-16/h6-7,12-13,16,23H,1-5,8-11,14H2,(H,24,26)(H,25,29)
InChIKeyCJJASWBBFFHYHU-UHFFFAOYSA-N
XLogP2.54
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 46901212) is 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is O=C1NCc2c1cc(N1CCNCC1)nc2-c1ccnc(NC2CCCCC2)c1.
What is the InChIKey of 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is CJJASWBBFFHYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c29-22-17-13-20(28-10-8-23-9-11-28)27-21(18(17)14-25-22)15-6-7-24-19(12-15)26-16-4-2-1-3-5-16/h6-7,12-13,16,23H,1-5,8-11,14H2,(H,24,26)(H,25,29).
What are the key properties of 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?
4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 392.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-4-pyridinyl]-6-piperazin-1-yl-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 46901212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).