(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone

C21H25Cl2NO3 — CID 55520300

IUPAC(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1(C)CC1(Cl)Cl)OCCO3
InChIInChI=1S/C21H25Cl2NO3/c1-13-14-9-16-17(27-8-7-26-16)10-15(14)20(5-3-4-6-20)12-24(13)18(25)19(2)11-21(19,22)23/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyCXSMKHHCPSGDLK-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.76
Rot. Bonds1

About (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone

(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone (PubChem CID 55520300) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
PubChem CID55520300
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1(C)CC1(Cl)Cl)OCCO3
InChIInChI=1S/C21H25Cl2NO3/c1-13-14-9-16-17(27-8-7-26-16)10-15(14)20(5-3-4-6-20)12-24(13)18(25)19(2)11-21(19,22)23/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyCXSMKHHCPSGDLK-UHFFFAOYSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone (CID 55520300) is (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1(C)CC1(Cl)Cl)OCCO3.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
The InChIKey is CXSMKHHCPSGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-13-14-9-16-17(27-8-7-26-16)10-15(14)20(5-3-4-6-20)12-24(13)18(25)19(2)11-21(19,22)23/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone?
(2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone has a molecular weight of 410.34 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone is sourced from PubChem (CID 55520300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).