1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione

C24H34N2O4 — CID 135114400

IUPAC1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
SMILESCOc1cccc2c1C1(CCN(C(=O)CCC(=O)N3CCCCCC3)CC1)OCC2
InChIInChI=1S/C24H34N2O4/c1-29-20-8-6-7-19-11-18-30-24(23(19)20)12-16-26(17-13-24)22(28)10-9-21(27)25-14-4-2-3-5-15-25/h6-8H,2-5,9-18H2,1H3
InChIKeyJDXLGBJJVKDMLB-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.27
Rot. Bonds4

About 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione

1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione (PubChem CID 135114400) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
PubChem CID135114400
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
SMILESCOc1cccc2c1C1(CCN(C(=O)CCC(=O)N3CCCCCC3)CC1)OCC2
InChIInChI=1S/C24H34N2O4/c1-29-20-8-6-7-19-11-18-30-24(23(19)20)12-16-26(17-13-24)22(28)10-9-21(27)25-14-4-2-3-5-15-25/h6-8H,2-5,9-18H2,1H3
InChIKeyJDXLGBJJVKDMLB-UHFFFAOYSA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 165420309
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135114988
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
CID 135119299
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
CID 135119505
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
8-methoxy-N-(thiophen-2-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carboxamide
CID 135091799

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione (CID 135114400) is 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione is COc1cccc2c1C1(CCN(C(=O)CCC(=O)N3CCCCCC3)CC1)OCC2.
What is the InChIKey of 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione?
The InChIKey is JDXLGBJJVKDMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-29-20-8-6-7-19-11-18-30-24(23(19)20)12-16-26(17-13-24)22(28)10-9-21(27)25-14-4-2-3-5-15-25/h6-8H,2-5,9-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione?
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione has a molecular weight of 414.55 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione is sourced from PubChem (CID 135114400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).