sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate

C24H21N2NaO6S — CID 46197016

IUPACsodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1[C@H](S(=O)(=O)[O-])N2.[Na+]
InChIInChI=1S/C24H22N2O6S.Na/c1-31-21-11-18-19(12-22(21)32-2)25-23(33(28,29)30)20-10-17(13-26(20)24(18)27)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13,20,23,25H,10H2,1-2H3,(H,28,29,30);/q;+1/p-1/t20-,23-;/m0./s1
InChIKeyNBGIGGPQHWREHF-WCRWPNQISA-M
MW488.50 g/mol
LogP0.41
Rot. Bonds4

About sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate

sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate (PubChem CID 46197016) has the molecular formula C24H21N2NaO6S and a molecular weight of 488.50 g/mol. Its IUPAC name is sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate.

Molecular Properties

Compound Namesodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
PubChem CID46197016
Molecular FormulaC24H21N2NaO6S
Molecular Weight488.50 g/mol
Exact Mass488.10
IUPAC Namesodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
SMILESCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1[C@H](S(=O)(=O)[O-])N2.[Na+]
InChIInChI=1S/C24H22N2O6S.Na/c1-31-21-11-18-19(12-22(21)32-2)25-23(33(28,29)30)20-10-17(13-26(20)24(18)27)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13,20,23,25H,10H2,1-2H3,(H,28,29,30);/q;+1/p-1/t20-,23-;/m0./s1
InChIKeyNBGIGGPQHWREHF-WCRWPNQISA-M
XLogP0.41
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The IUPAC name of sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate (CID 46197016) is sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate.
What is the SMILES notation for sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The canonical SMILES for sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate is COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1[C@H](S(=O)(=O)[O-])N2.[Na+].
What is the InChIKey of sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The InChIKey is NBGIGGPQHWREHF-WCRWPNQISA-M. The full InChI is InChI=1S/C24H22N2O6S.Na/c1-31-21-11-18-19(12-22(21)32-2)25-23(33(28,29)30)20-10-17(13-26(20)24(18)27)16-8-7-14-5-3-4-6-15(14)9-16;/h3-9,11-13,20,23,25H,10H2,1-2H3,(H,28,29,30);/q;+1/p-1/t20-,23-;/m0./s1.
What are the key properties of sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate has a molecular weight of 488.50 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,6aS)-2,3-dimethoxy-8-naphthalen-2-yl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate is sourced from PubChem (CID 46197016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).