(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H20N2O5S — CID 40783229

IUPAC(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C27H20N2O5S/c30-25(20-6-3-11-35-20)24-22-21(23-17-5-2-1-4-16(17)9-10-28(23)24)26(31)29(27(22)32)13-15-7-8-18-19(12-15)34-14-33-18/h1-12,21-24H,13-14H2/t21-,22+,23+,24-/m0/s1
InChIKeyRZXFEJQTFGXPQQ-KEZOAJOQSA-N
MW484.53 g/mol
LogP3.87
Rot. Bonds4

About (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 40783229) has the molecular formula C27H20N2O5S and a molecular weight of 484.53 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID40783229
Molecular FormulaC27H20N2O5S
Molecular Weight484.53 g/mol
Exact Mass484.11
IUPAC Name(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C27H20N2O5S/c30-25(20-6-3-11-35-20)24-22-21(23-17-5-2-1-4-16(17)9-10-28(23)24)26(31)29(27(22)32)13-15-7-8-18-19(12-15)34-14-33-18/h1-12,21-24H,13-14H2/t21-,22+,23+,24-/m0/s1
InChIKeyRZXFEJQTFGXPQQ-KEZOAJOQSA-N
XLogP3.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

(1S,11R,12S,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(4-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98456383
(1R,11S,12R,16R)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768246
(1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41003756
(1R,11S,12R,16R)-14-(3,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768460
(1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124773313
(1S,11R,12R,16S)-11-acetyl-14-(1,3-benzodioxol-5-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7079333
(1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124773542
(1S,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 125289933
(1S,11S,12R,16S)-14-benzyl-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357951
(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 6557509
methyl (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 6354723
14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3767036

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 40783229) is (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is RZXFEJQTFGXPQQ-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H20N2O5S/c30-25(20-6-3-11-35-20)24-22-21(23-17-5-2-1-4-16(17)9-10-28(23)24)26(31)29(27(22)32)13-15-7-8-18-19(12-15)34-14-33-18/h1-12,21-24H,13-14H2/t21-,22+,23+,24-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 484.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-ylmethyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 40783229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).