(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione

C23H24N2O2 — CID 101375869

IUPAC(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione
SMILESCN1c2ccccc2[C@]23CCN(Cc4ccccc4)C(=O)[C@@H]2CC(=O)C[C@H]13
InChIInChI=1S/C23H24N2O2/c1-24-20-10-6-5-9-18(20)23-11-12-25(15-16-7-3-2-4-8-16)22(27)19(23)13-17(26)14-21(23)24/h2-10,19,21H,11-15H2,1H3/t19-,21-,23+/m0/s1
InChIKeyQIVWLHIGEHQEOW-IEIRFRATSA-N
MW360.46 g/mol
LogP3.15
Rot. Bonds2

About (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione

(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione (PubChem CID 101375869) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione.

Molecular Properties

Compound Name(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione
PubChem CID101375869
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione
SMILESCN1c2ccccc2[C@]23CCN(Cc4ccccc4)C(=O)[C@@H]2CC(=O)C[C@H]13
InChIInChI=1S/C23H24N2O2/c1-24-20-10-6-5-9-18(20)23-11-12-25(15-16-7-3-2-4-8-16)22(27)19(23)13-17(26)14-21(23)24/h2-10,19,21H,11-15H2,1H3/t19-,21-,23+/m0/s1
InChIKeyQIVWLHIGEHQEOW-IEIRFRATSA-N
XLogP3.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione?
The IUPAC name of (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione (CID 101375869) is (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione.
What is the SMILES notation for (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione?
The canonical SMILES for (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione is CN1c2ccccc2[C@]23CCN(Cc4ccccc4)C(=O)[C@@H]2CC(=O)C[C@H]13.
What is the InChIKey of (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione?
The InChIKey is QIVWLHIGEHQEOW-IEIRFRATSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-24-20-10-6-5-9-18(20)23-11-12-25(15-16-7-3-2-4-8-16)22(27)19(23)13-17(26)14-21(23)24/h2-10,19,21H,11-15H2,1H3/t19-,21-,23+/m0/s1.
What are the key properties of (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione?
(4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione has a molecular weight of 360.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS,12bS)-3-benzyl-8-methyl-1,2,4a,5,7,7a-hexahydropyrido[3,4-d]carbazole-4,6-dione is sourced from PubChem (CID 101375869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).