6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole

C25H22F6N2O — CID 15240955

IUPAC6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1ccc(CN2c3c(c(C(F)(F)F)c4cnccc4c3C(F)(F)F)C3CCCCC32)cc1
InChIInChI=1S/C25H22F6N2O/c1-34-15-8-6-14(7-9-15)13-33-19-5-3-2-4-17(19)20-21(24(26,27)28)18-12-32-11-10-16(18)22(23(20)33)25(29,30)31/h6-12,17,19H,2-5,13H2,1H3
InChIKeyCYDYDECTFXGHGC-UHFFFAOYSA-N
MW480.45 g/mol
LogP7.33
Rot. Bonds3

About 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole

6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole (PubChem CID 15240955) has the molecular formula C25H22F6N2O and a molecular weight of 480.45 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
PubChem CID15240955
Molecular FormulaC25H22F6N2O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1ccc(CN2c3c(c(C(F)(F)F)c4cnccc4c3C(F)(F)F)C3CCCCC32)cc1
InChIInChI=1S/C25H22F6N2O/c1-34-15-8-6-14(7-9-15)13-33-19-5-3-2-4-17(19)20-21(24(26,27)28)18-12-32-11-10-16(18)22(23(20)33)25(29,30)31/h6-12,17,19H,2-5,13H2,1H3
InChIKeyCYDYDECTFXGHGC-UHFFFAOYSA-N
XLogP7.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 9864943
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CID 97260
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-6-yl-ethyl)-amine
CID 10713569
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
9-Methoxy-2,6-dimethylellipticinium iodide
CID 24193683
8-(3-Fluoro-4-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360690
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
6H-Pyrido(4,3-b)carbazole, 8-methoxy-5,11-dimethyl-
CID 353174
N-[1-(4-Methoxybenzyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 57446077
6,7-Dimethoxy-4-[(1-methyl-2,3-dihydroindol-5-yl)methyl]isoquinoline
CID 74539566
9-Methoxy-2,5,6,11-tetramethyl-pyrido[4,3-b]carbazol-2-ium
CID 423644
3-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-9-ethylcarbazole
CID 118115726

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole (CID 15240955) is 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole is COc1ccc(CN2c3c(c(C(F)(F)F)c4cnccc4c3C(F)(F)F)C3CCCCC32)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is CYDYDECTFXGHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O/c1-34-15-8-6-14(7-9-15)13-33-19-5-3-2-4-17(19)20-21(24(26,27)28)18-12-32-11-10-16(18)22(23(20)33)25(29,30)31/h6-12,17,19H,2-5,13H2,1H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole?
6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 480.45 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-5,11-bis(trifluoromethyl)-6a,7,8,9,10,10a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 15240955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).