9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride

C29H35ClN2O4S — CID 87535343

IUPAC9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride
SMILESCC1(C)CC2(CCCN(C3CCN(S(=O)(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1.Cl
InChIInChI=1S/C29H34N2O4S.ClH/c1-28(2)19-29(27(32)35-28)14-7-15-30(20-29)23-12-16-31(17-13-23)36(33,34)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26;/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3;1H
InChIKeyJFVIEJKIVMFTSX-UHFFFAOYSA-N
MW543.13 g/mol
LogP5.38
Rot. Bonds3

About 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride

9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 87535343) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride
PubChem CID87535343
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride
SMILESCC1(C)CC2(CCCN(C3CCN(S(=O)(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1.Cl
InChIInChI=1S/C29H34N2O4S.ClH/c1-28(2)19-29(27(32)35-28)14-7-15-30(20-29)23-12-16-31(17-13-23)36(33,34)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26;/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3;1H
InChIKeyJFVIEJKIVMFTSX-UHFFFAOYSA-N
XLogP5.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride (CID 87535343) is 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride is CC1(C)CC2(CCCN(C3CCN(S(=O)(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)O1.Cl.
What is the InChIKey of 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is JFVIEJKIVMFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S.ClH/c1-28(2)19-29(27(32)35-28)14-7-15-30(20-29)23-12-16-31(17-13-23)36(33,34)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26;/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3;1H.
What are the key properties of 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride?
9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 543.13 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-anthracen-9-ylsulfonylpiperidin-4-yl)-3,3-dimethyl-2-oxa-9-azaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 87535343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).