3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

C28H27ClN4O2 — CID 45264052

IUPAC3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIInChI=1S/C28H26N4O2.ClH/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21;/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34);1H/t16-,17+;/m0./s1
InChIKeyVAPUWJSPUKOQCG-MCJVGQIASA-N
MW487.00 g/mol
LogP3.86
Rot. Bonds2

About 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 45264052) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
PubChem CID45264052
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIInChI=1S/C28H26N4O2.ClH/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21;/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34);1H/t16-,17+;/m0./s1
InChIKeyVAPUWJSPUKOQCG-MCJVGQIASA-N
XLogP3.86
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 45264052) is 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl.
What is the InChIKey of 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is VAPUWJSPUKOQCG-MCJVGQIASA-N. The full InChI is InChI=1S/C28H26N4O2.ClH/c1-30-12-16-11-23-24(19-8-4-6-10-22(19)32(23)14-17(16)13-30)26-25(27(33)29-28(26)34)20-15-31(2)21-9-5-3-7-18(20)21;/h3-10,15-17H,11-14H2,1-2H3,(H,29,33,34);1H/t16-,17+;/m0./s1.
What are the key properties of 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 487.00 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11R,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 45264052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).