N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide

C26H30N2O5 — CID 55504752

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCc1ccc2c(c1)OCO2)OCCO3
InChIInChI=1S/C26H30N2O5/c1-17-19-11-23-24(31-9-8-30-23)12-20(19)26(6-2-3-7-26)15-28(17)14-25(29)27-13-18-4-5-21-22(10-18)33-16-32-21/h4-5,10-12,17H,2-3,6-9,13-16H2,1H3,(H,27,29)
InChIKeyDTBQJIJUAMHONR-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.69
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide (PubChem CID 55504752) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
PubChem CID55504752
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCc1ccc2c(c1)OCO2)OCCO3
InChIInChI=1S/C26H30N2O5/c1-17-19-11-23-24(31-9-8-30-23)12-20(19)26(6-2-3-7-26)15-28(17)14-25(29)27-13-18-4-5-21-22(10-18)33-16-32-21/h4-5,10-12,17H,2-3,6-9,13-16H2,1H3,(H,27,29)
InChIKeyDTBQJIJUAMHONR-UHFFFAOYSA-N
XLogP3.69
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide with MolForge

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Related Compounds

2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 18134013
4-[(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methyl]benzamide
CID 75657754
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide
CID 46508834
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetamide
CID 131963803
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4882264
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 2125664
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 56804659
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 17426273
(3aS,6aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680676
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide (CID 55504752) is N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide is CC1c2cc3c(cc2C2(CCCC2)CN1CC(=O)NCc1ccc2c(c1)OCO2)OCCO3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide?
The InChIKey is DTBQJIJUAMHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-19-11-23-24(31-9-8-30-23)12-20(19)26(6-2-3-7-26)15-28(17)14-25(29)27-13-18-4-5-21-22(10-18)33-16-32-21/h4-5,10-12,17H,2-3,6-9,13-16H2,1H3,(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide has a molecular weight of 450.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)acetamide is sourced from PubChem (CID 55504752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).