1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone

C16H26N2O3 — CID 120636075

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCOCC1(C(=O)N2CC3C4CCC(O4)C3C2)CCNCC1
InChIInChI=1S/C16H26N2O3/c1-20-10-16(4-6-17-7-5-16)15(19)18-8-11-12(9-18)14-3-2-13(11)21-14/h11-14,17H,2-10H2,1H3
InChIKeyMZPFSQRTWKXJDN-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.64
Rot. Bonds3

About 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone (PubChem CID 120636075) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone
PubChem CID120636075
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone
SMILESCOCC1(C(=O)N2CC3C4CCC(O4)C3C2)CCNCC1
InChIInChI=1S/C16H26N2O3/c1-20-10-16(4-6-17-7-5-16)15(19)18-8-11-12(9-18)14-3-2-13(11)21-14/h11-14,17H,2-10H2,1H3
InChIKeyMZPFSQRTWKXJDN-UHFFFAOYSA-N
XLogP0.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

(2-ethyl-6-methylmorpholin-4-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120625884
[4-(methoxymethyl)piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 120622590
[2-(4-fluorophenyl)morpholin-4-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120615830
[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120635305
(3-benzylpyrrolidin-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120622597
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 120620516
[4-(methoxymethyl)piperidin-4-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120633382
[4-(2-methoxyethyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640752
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120617943
[4-(diethylaminomethyl)piperidin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120642749
3,9-diazaspiro[5.6]dodecan-9-yl-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154907919
(4-ethylpiperidin-4-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64597488

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone (CID 120636075) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone is COCC1(C(=O)N2CC3C4CCC(O4)C3C2)CCNCC1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone?
The InChIKey is MZPFSQRTWKXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-20-10-16(4-6-17-7-5-16)15(19)18-8-11-12(9-18)14-3-2-13(11)21-14/h11-14,17H,2-10H2,1H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone has a molecular weight of 294.39 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-[4-(methoxymethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 120636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).