4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile

C24H22N2O4S — CID 89194593

IUPAC4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCOS)([C@@H]3C[C@@H]31)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C24H22N2O4S/c1-2-23-16-11-17(16)24(30-23,9-10-29-31)20-19(23)21(27)26(22(20)28)18-8-7-13(12-25)14-5-3-4-6-15(14)18/h3-8,16-17,19-20,31H,2,9-11H2,1H3/t16-,17+,19-,20+,23?,24?/m0/s1
InChIKeyNREJRNOSPUQRKV-ZRMSABOTSA-N
MW434.52 g/mol
LogP3.64
Rot. Bonds5

About 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile

4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile (PubChem CID 89194593) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile
PubChem CID89194593
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCOS)([C@@H]3C[C@@H]31)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C24H22N2O4S/c1-2-23-16-11-17(16)24(30-23,9-10-29-31)20-19(23)21(27)26(22(20)28)18-8-7-13(12-25)14-5-3-4-6-15(14)18/h3-8,16-17,19-20,31H,2,9-11H2,1H3/t16-,17+,19-,20+,23?,24?/m0/s1
InChIKeyNREJRNOSPUQRKV-ZRMSABOTSA-N
XLogP3.64
TPSA79.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 89194625
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395035
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
4-[7-(2-hydroxyethyl)-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395255
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395018
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68906763
4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71020769
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68542972
4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 152941133
4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71046087

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile (CID 89194593) is 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile is CCC12OC(CCOS)([C@@H]3C[C@@H]31)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is NREJRNOSPUQRKV-ZRMSABOTSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-2-23-16-11-17(16)24(30-23,9-10-29-31)20-19(23)21(27)26(22(20)28)18-8-7-13(12-25)14-5-3-4-6-15(14)18/h3-8,16-17,19-20,31H,2,9-11H2,1H3/t16-,17+,19-,20+,23?,24?/m0/s1.
What are the key properties of 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile?
4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 434.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 89194593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).