(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C26H34N4O4S — CID 151746374

IUPAC(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)c5cccnc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C26H34N4O4S/c1-21-4-6-22(7-5-21)29-17-15-28(16-18-29)12-8-23-19-26(25(31)34-23)9-13-30(14-10-26)35(32,33)24-3-2-11-27-20-24/h2-7,11,20,23H,8-10,12-19H2,1H3/t23-/m0/s1
InChIKeyRNPKANUIEAXNOT-QHCPKHFHSA-N
MW498.65 g/mol
LogP2.69
Rot. Bonds6

About (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 151746374) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID151746374
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)c5cccnc5)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C26H34N4O4S/c1-21-4-6-22(7-5-21)29-17-15-28(16-18-29)12-8-23-19-26(25(31)34-23)9-13-30(14-10-26)35(32,33)24-3-2-11-27-20-24/h2-7,11,20,23H,8-10,12-19H2,1H3/t23-/m0/s1
InChIKeyRNPKANUIEAXNOT-QHCPKHFHSA-N
XLogP2.69
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523927
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 147415817
(1Z)-1-ethylidene-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(oxan-4-ylsulfonyl)-2-oxa-8-azaspiro[4.5]decane
CID 142354525
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134534951

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 151746374) is (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(N2CCN(CC[C@H]3CC4(CCN(S(=O)(=O)c5cccnc5)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is RNPKANUIEAXNOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-21-4-6-22(7-5-21)29-17-15-28(16-18-29)12-8-23-19-26(25(31)34-23)9-13-30(14-10-26)35(32,33)24-3-2-11-27-20-24/h2-7,11,20,23H,8-10,12-19H2,1H3/t23-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 498.65 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 151746374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).