3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione

C27H28N4O7S — CID 75307579

IUPAC3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione
SMILESCOCCN1C(=O)C2=C(C1=O)C1N(C)c3ccccc3C13CC(CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2
InChIInChI=1S/C27H28N4O7S/c1-29-20-7-5-4-6-19(20)27-14-16(15-32)31(39(35,36)18-10-8-17(38-3)9-11-18)26(27)28-22-21(23(27)29)24(33)30(25(22)34)12-13-37-2/h4-11,16,23,32H,12-15H2,1-3H3
InChIKeyAVUCWUXQFAOVLK-UHFFFAOYSA-N
MW552.61 g/mol
LogP0.89
Rot. Bonds7

About 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione

3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione (PubChem CID 75307579) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione
PubChem CID75307579
Molecular FormulaC27H28N4O7S
Molecular Weight552.61 g/mol
Exact Mass552.17
IUPAC Name3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione
SMILESCOCCN1C(=O)C2=C(C1=O)C1N(C)c3ccccc3C13CC(CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2
InChIInChI=1S/C27H28N4O7S/c1-29-20-7-5-4-6-19(20)27-14-16(15-32)31(39(35,36)18-10-8-17(38-3)9-11-18)26(27)28-22-21(23(27)29)24(33)30(25(22)34)12-13-37-2/h4-11,16,23,32H,12-15H2,1-3H3
InChIKeyAVUCWUXQFAOVLK-UHFFFAOYSA-N
XLogP0.89
TPSA129.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione?
The IUPAC name of 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione (CID 75307579) is 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione.
What is the SMILES notation for 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione?
The canonical SMILES for 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione is COCCN1C(=O)C2=C(C1=O)C1N(C)c3ccccc3C13CC(CO)N(S(=O)(=O)c1ccc(OC)cc1)C3=N2.
What is the InChIKey of 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione?
The InChIKey is AVUCWUXQFAOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-29-20-7-5-4-6-19(20)27-14-16(15-32)31(39(35,36)18-10-8-17(38-3)9-11-18)26(27)28-22-21(23(27)29)24(33)30(25(22)34)12-13-37-2/h4-11,16,23,32H,12-15H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione?
3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione has a molecular weight of 552.61 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-9-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-13-methyl-4,6,9,13-tetrazapentacyclo[10.7.0.01,5.07,11.014,19]nonadeca-5,7(11),14,16,18-pentaene-8,10-dione is sourced from PubChem (CID 75307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).