(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine

C40H49F6N5O — CID 158572224

IUPAC(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
SMILESC[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCNC[C@H]21
InChIInChI=1S/C23H30F3N3O.C17H19F3N2/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-9-13-8-21-5-4-10(13)6-15-16(9)12-7-11(17(18,19)20)2-3-14(12)22-15/h2-3,13,15-16,19,27H,4-12,14H2,1H3;2-3,7,9-10,13,21-22H,4-6,8H2,1H3/t15-,16-,19-;9-,10-,13-/m00/s1
InChIKeyHSFKRNRPILNKPH-CKONRYFHSA-N
MW729.85 g/mol
LogP8.19
Rot. Bonds3

About (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine

(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine (PubChem CID 158572224) has the molecular formula C40H49F6N5O and a molecular weight of 729.85 g/mol. Its IUPAC name is (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
PubChem CID158572224
Molecular FormulaC40H49F6N5O
Molecular Weight729.85 g/mol
Exact Mass729.38
IUPAC Name(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
SMILESC[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCNC[C@H]21
InChIInChI=1S/C23H30F3N3O.C17H19F3N2/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-9-13-8-21-5-4-10(13)6-15-16(9)12-7-11(17(18,19)20)2-3-14(12)22-15/h2-3,13,15-16,19,27H,4-12,14H2,1H3;2-3,7,9-10,13,21-22H,4-6,8H2,1H3/t15-,16-,19-;9-,10-,13-/m00/s1
InChIKeyHSFKRNRPILNKPH-CKONRYFHSA-N
XLogP8.19
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine with MolForge

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Related Compounds

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(4aR,11R,11aS)-11-methyl-2-[2-(oxan-4-yl)ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
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(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
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4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine
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(4aR,11R,11aS)-11-methyl-2-[4-(oxan-4-yl)butyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
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4-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]morpholine
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Frequently Asked Questions

What is the IUPAC name of (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The IUPAC name of (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine (CID 158572224) is (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine.
What is the SMILES notation for (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The canonical SMILES for (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine is C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCN(CCN3CCOCC3)C[C@H]21.C[C@@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@@H]2CCNC[C@H]21.
What is the InChIKey of (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
The InChIKey is HSFKRNRPILNKPH-CKONRYFHSA-N. The full InChI is InChI=1S/C23H30F3N3O.C17H19F3N2/c1-15-19-14-29(7-6-28-8-10-30-11-9-28)5-4-16(19)12-21-22(15)18-13-17(23(24,25)26)2-3-20(18)27-21;1-9-13-8-21-5-4-10(13)6-15-16(9)12-7-11(17(18,19)20)2-3-14(12)22-15/h2-3,13,15-16,19,27H,4-12,14H2,1H3;2-3,7,9-10,13,21-22H,4-6,8H2,1H3/t15-,16-,19-;9-,10-,13-/m00/s1.
What are the key properties of (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine?
(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine has a molecular weight of 729.85 g/mol, XLogP of 8.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-2,3,4,4a,5,6,11,11a-octahydro-1H-pyrido[4,3-b]carbazole;4-[2-[(4aS,11S,11aR)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]morpholine is sourced from PubChem (CID 158572224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).