2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

C29H30N2O — CID 162754911

IUPAC2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESc1ccc(COc2ccc3[nH]c4c(c3c2)CC2CN(Cc3ccccc3)CCC2C4)cc1
InChIInChI=1S/C29H30N2O/c1-3-7-21(8-4-1)18-31-14-13-23-16-29-26(15-24(23)19-31)27-17-25(11-12-28(27)30-29)32-20-22-9-5-2-6-10-22/h1-12,17,23-24,30H,13-16,18-20H2
InChIKeyJQYBBJXIOBFLAD-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.98
Rot. Bonds5

About 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 162754911) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID162754911
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESc1ccc(COc2ccc3[nH]c4c(c3c2)CC2CN(Cc3ccccc3)CCC2C4)cc1
InChIInChI=1S/C29H30N2O/c1-3-7-21(8-4-1)18-31-14-13-23-16-29-26(15-24(23)19-31)27-17-25(11-12-28(27)30-29)32-20-22-9-5-2-6-10-22/h1-12,17,23-24,30H,13-16,18-20H2
InChIKeyJQYBBJXIOBFLAD-UHFFFAOYSA-N
XLogP5.98
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 162754911) is 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is c1ccc(COc2ccc3[nH]c4c(c3c2)CC2CN(Cc3ccccc3)CCC2C4)cc1.
What is the InChIKey of 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is JQYBBJXIOBFLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-3-7-21(8-4-1)18-31-14-13-23-16-29-26(15-24(23)19-31)27-17-25(11-12-28(27)30-29)32-20-22-9-5-2-6-10-22/h1-12,17,23-24,30H,13-16,18-20H2.
What are the key properties of 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 422.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-phenylmethoxy-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 162754911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).