(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride

C22H31ClN2O3 — CID 119276781

IUPAC(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCNCC1)OCCO3.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-15-17-12-19-20(27-11-10-26-19)13-18(17)22(6-2-3-7-22)14-24(15)21(25)16-4-8-23-9-5-16;/h12-13,15-16,23H,2-11,14H2,1H3;1H
InChIKeyNHCCSINMKXBYRR-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.59
Rot. Bonds1

About (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride

(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride (PubChem CID 119276781) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride
PubChem CID119276781
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCNCC1)OCCO3.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-15-17-12-19-20(27-11-10-26-19)13-18(17)22(6-2-3-7-22)14-24(15)21(25)16-4-8-23-9-5-16;/h12-13,15-16,23H,2-11,14H2,1H3;1H
InChIKeyNHCCSINMKXBYRR-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride?
The IUPAC name of (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride (CID 119276781) is (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride.
What is the SMILES notation for (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride?
The canonical SMILES for (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)C1CCNCC1)OCCO3.Cl.
What is the InChIKey of (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride?
The InChIKey is NHCCSINMKXBYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-15-17-12-19-20(27-11-10-26-19)13-18(17)22(6-2-3-7-22)14-24(15)21(25)16-4-8-23-9-5-16;/h12-13,15-16,23H,2-11,14H2,1H3;1H.
What are the key properties of (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride?
(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-piperidin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 119276781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).