(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

C24H34N2O4S — CID 91549493

IUPAC(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CC[C@]3(CN3CCOCC3)C2)cc1
InChIInChI=1S/C24H34N2O4S/c1-23(2,3)19-4-6-22(7-5-19)31(28,29)26-11-9-20-16-21(27)8-10-24(20,18-26)17-25-12-14-30-15-13-25/h4-7,9H,8,10-18H2,1-3H3/t24-/m0/s1
InChIKeyHVBBMSAJRLMDNP-DEOSSOPVSA-N
MW446.61 g/mol
LogP2.99
Rot. Bonds4

About (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one

(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 91549493) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID91549493
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CC[C@]3(CN3CCOCC3)C2)cc1
InChIInChI=1S/C24H34N2O4S/c1-23(2,3)19-4-6-22(7-5-19)31(28,29)26-11-9-20-16-21(27)8-10-24(20,18-26)17-25-12-14-30-15-13-25/h4-7,9H,8,10-18H2,1-3H3/t24-/m0/s1
InChIKeyHVBBMSAJRLMDNP-DEOSSOPVSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)sulfonyl-8a-[(4-pyrimidin-5-ylphenyl)methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91058048
2-(4-tert-butylphenyl)sulfonyl-8a-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91598867
8a-benzyl-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3,5,7,8-tetrahydro-1H-isoquinolin-6-one
CID 91019749
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 32737743
8-(4-tert-butylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 90510743
4-tert-butyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;oxalic acid
CID 56603480
(7Z,8aS)-8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-7-(hydroxymethylidene)-1,3,4,8-tetrahydroisoquinolin-6-one
CID 58333349
2-(4-tert-butylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 25483949
1-[[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287342
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
8a-benzyl-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-7-carbaldehyde
CID 123704075
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one (CID 91549493) is (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is CC(C)(C)c1ccc(S(=O)(=O)N2CC=C3CC(=O)CC[C@]3(CN3CCOCC3)C2)cc1.
What is the InChIKey of (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is HVBBMSAJRLMDNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-23(2,3)19-4-6-22(7-5-19)31(28,29)26-11-9-20-16-21(27)8-10-24(20,18-26)17-25-12-14-30-15-13-25/h4-7,9H,8,10-18H2,1-3H3/t24-/m0/s1.
What are the key properties of (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one?
(8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 446.61 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(4-tert-butylphenyl)sulfonyl-8a-(morpholin-4-ylmethyl)-3,5,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 91549493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).