2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid

C23H30N2O4 — CID 126472400

IUPAC2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1
InChIInChI=1S/C23H30N2O4/c1-16-4-5-18-17(12-16)13-19(26)24-23(18)8-10-25(11-9-23)20(27)14-22(15-21(28)29)6-2-3-7-22/h4-5,12H,2-3,6-11,13-15H2,1H3,(H,24,26)(H,28,29)
InChIKeyKCGNFVXPZFCUII-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.91
Rot. Bonds4

About 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 126472400) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID126472400
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1
InChIInChI=1S/C23H30N2O4/c1-16-4-5-18-17(12-16)13-19(26)24-23(18)8-10-25(11-9-23)20(27)14-22(15-21(28)29)6-2-3-7-22/h4-5,12H,2-3,6-11,13-15H2,1H3,(H,24,26)(H,28,29)
InChIKeyKCGNFVXPZFCUII-UHFFFAOYSA-N
XLogP2.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid (CID 126472400) is 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid is Cc1ccc2c(c1)CC(=O)NC21CCN(C(=O)CC2(CC(=O)O)CCCC2)CC1.
What is the InChIKey of 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is KCGNFVXPZFCUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16-4-5-18-17(12-16)13-19(26)24-23(18)8-10-25(11-9-23)20(27)14-22(15-21(28)29)6-2-3-7-22/h4-5,12H,2-3,6-11,13-15H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 398.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(6-methyl-3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 126472400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).