4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one

C24H28FN5O2 — CID 121417653

IUPAC4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2
InChIInChI=1S/C24H28FN5O2/c25-18-3-2-17-4-8-28-24(19(17)14-18)30-12-10-29(11-13-30)9-1-6-27-21-15-23(31)32-22-5-7-26-16-20(21)22/h2-4,8,14-15,26-27H,1,5-7,9-13,16H2
InChIKeyVDONAVXHUBXBTE-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.60
Rot. Bonds6

About 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one

4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one (PubChem CID 121417653) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one
PubChem CID121417653
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2
InChIInChI=1S/C24H28FN5O2/c25-18-3-2-17-4-8-28-24(19(17)14-18)30-12-10-29(11-13-30)9-1-6-27-21-15-23(31)32-22-5-7-26-16-20(21)22/h2-4,8,14-15,26-27H,1,5-7,9-13,16H2
InChIKeyVDONAVXHUBXBTE-UHFFFAOYSA-N
XLogP2.60
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one?
The IUPAC name of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one (CID 121417653) is 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one?
The canonical SMILES for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2.
What is the InChIKey of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one?
The InChIKey is VDONAVXHUBXBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-18-3-2-17-4-8-28-24(19(17)14-18)30-12-10-29(11-13-30)9-1-6-27-21-15-23(31)32-22-5-7-26-16-20(21)22/h2-4,8,14-15,26-27H,1,5-7,9-13,16H2.
What are the key properties of 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one?
4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one has a molecular weight of 437.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]-5,6,7,8-tetrahydropyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 121417653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).