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

C23H33ClN2O3 — CID 120619510

IUPAC[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1CCN[C@@H](C)C1)OCCO3.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-15-11-17(5-8-24-15)22(26)25-14-23(6-3-4-7-23)19-13-21-20(27-9-10-28-21)12-18(19)16(25)2;/h12-13,15-17,24H,3-11,14H2,1-2H3;1H/t15-,16?,17-;/m0./s1
InChIKeyFNCZXGLXZPXVBZ-MICXNEOXSA-N
MW420.98 g/mol
LogP3.98
Rot. Bonds1

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

[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride (PubChem CID 120619510) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride
PubChem CID120619510
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride
SMILESCC1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1CCN[C@@H](C)C1)OCCO3.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-15-11-17(5-8-24-15)22(26)25-14-23(6-3-4-7-23)19-13-21-20(27-9-10-28-21)12-18(19)16(25)2;/h12-13,15-17,24H,3-11,14H2,1-2H3;1H/t15-,16?,17-;/m0./s1
InChIKeyFNCZXGLXZPXVBZ-MICXNEOXSA-N
XLogP3.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride?
The IUPAC name of [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride (CID 120619510) is [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride.
What is the SMILES notation for [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride?
The canonical SMILES for [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride is CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)[C@H]1CCN[C@@H](C)C1)OCCO3.Cl.
What is the InChIKey of [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride?
The InChIKey is FNCZXGLXZPXVBZ-MICXNEOXSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c1-15-11-17(5-8-24-15)22(26)25-14-23(6-3-4-7-23)19-13-21-20(27-9-10-28-21)12-18(19)16(25)2;/h12-13,15-17,24H,3-11,14H2,1-2H3;1H/t15-,16?,17-;/m0./s1.
What are the key properties of [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride?
[(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-methylpiperidin-4-yl]-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)methanone;hydrochloride is sourced from PubChem (CID 120619510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).