2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C24H30N2O5S — CID 166850850

IUPAC2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C2CC21
InChIInChI=1S/C24H30N2O5S/c1-16(26-13-18-5-3-4-6-19(18)20-11-21(20)26)23-12-22(27)24(15-31-23)30-14-17-7-9-25(10-8-17)32(2,28)29/h3-6,12,15-17,20-21H,7-11,13-14H2,1-2H3
InChIKeyJFZJOXXAVCQTSZ-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.12
Rot. Bonds6

About 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 166850850) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID166850850
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C2CC21
InChIInChI=1S/C24H30N2O5S/c1-16(26-13-18-5-3-4-6-19(18)20-11-21(20)26)23-12-22(27)24(15-31-23)30-14-17-7-9-25(10-8-17)32(2,28)29/h3-6,12,15-17,20-21H,7-11,13-14H2,1-2H3
InChIKeyJFZJOXXAVCQTSZ-UHFFFAOYSA-N
XLogP3.12
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 166850850) is 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C2CC21.
What is the InChIKey of 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is JFZJOXXAVCQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-16(26-13-18-5-3-4-6-19(18)20-11-21(20)26)23-12-22(27)24(15-31-23)30-14-17-7-9-25(10-8-17)32(2,28)29/h3-6,12,15-17,20-21H,7-11,13-14H2,1-2H3.
What are the key properties of 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 458.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 166850850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).