1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

C30H34F3N5O2 — CID 71140984

IUPAC1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
SMILESCCCCCN(Cc1ncccc1C(F)(F)F)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C30H34F3N5O2/c1-2-3-6-14-36(19-25-24(30(31,32)33)9-7-12-34-25)20-26-29-23(11-13-35-26)22-8-4-5-10-27(22)38(29)21-28(39)37-15-17-40-18-16-37/h4-5,7-13H,2-3,6,14-21H2,1H3
InChIKeyKWNHPOMNIFTBGQ-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.65
Rot. Bonds10

About 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (PubChem CID 71140984) has the molecular formula C30H34F3N5O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
PubChem CID71140984
Molecular FormulaC30H34F3N5O2
Molecular Weight553.63 g/mol
Exact Mass553.27
IUPAC Name1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
SMILESCCCCCN(Cc1ncccc1C(F)(F)F)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C30H34F3N5O2/c1-2-3-6-14-36(19-25-24(30(31,32)33)9-7-12-34-25)20-26-29-23(11-13-35-26)22-8-4-5-10-27(22)38(29)21-28(39)37-15-17-40-18-16-37/h4-5,7-13H,2-3,6,14-21H2,1H3
InChIKeyKWNHPOMNIFTBGQ-UHFFFAOYSA-N
XLogP5.65
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (CID 71140984) is 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is CCCCCN(Cc1ncccc1C(F)(F)F)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12.
What is the InChIKey of 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The InChIKey is KWNHPOMNIFTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O2/c1-2-3-6-14-36(19-25-24(30(31,32)33)9-7-12-34-25)20-26-29-23(11-13-35-26)22-8-4-5-10-27(22)38(29)21-28(39)37-15-17-40-18-16-37/h4-5,7-13H,2-3,6,14-21H2,1H3.
What are the key properties of 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone has a molecular weight of 553.63 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[1-[[pentyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 71140984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).