2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one

C23H34N2O3 — CID 135116924

IUPAC2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)C(C)N2CCCCCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-18(24-12-5-3-4-6-13-24)22(26)25-14-10-23(11-15-25)21-8-7-20(27-2)17-19(21)9-16-28-23/h7-8,17-18H,3-6,9-16H2,1-2H3
InChIKeySUKVHEIZZKBPLV-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.35
Rot. Bonds3

About 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one

2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 135116924) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
PubChem CID135116924
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)C(C)N2CCCCCC2)CC1
InChIInChI=1S/C23H34N2O3/c1-18(24-12-5-3-4-6-13-24)22(26)25-14-10-23(11-15-25)21-8-7-20(27-2)17-19(21)9-16-28-23/h7-8,17-18H,3-6,9-16H2,1-2H3
InChIKeySUKVHEIZZKBPLV-UHFFFAOYSA-N
XLogP3.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
CID 135093120
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 163316805
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135112535
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
N-[3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]-2-methylpropanamide
CID 135105564

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one (CID 135116924) is 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is COc1ccc2c(c1)CCOC21CCN(C(=O)C(C)N2CCCCCC2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is SUKVHEIZZKBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-18(24-12-5-3-4-6-13-24)22(26)25-14-10-23(11-15-25)21-8-7-20(27-2)17-19(21)9-16-28-23/h7-8,17-18H,3-6,9-16H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one?
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 386.54 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 135116924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).