1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

C34H43N5O2 — CID 71140945

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
SMILESCCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c12)C1CCCc2cccnc21
InChIInChI=1S/C34H43N5O2/c1-4-5-8-19-37(31-15-9-11-26-12-10-17-36-33(26)31)22-29-34-28(16-18-35-29)27-13-6-7-14-30(27)39(34)23-32(40)38-20-24(2)41-25(3)21-38/h6-7,10,12-14,16-18,24-25,31H,4-5,8-9,11,15,19-23H2,1-3H3/t24-,25+,31?
InChIKeyPYRZZQNPDIUWMP-WORPZTHTSA-N
MW553.75 g/mol
LogP6.29
Rot. Bonds9

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (PubChem CID 71140945) has the molecular formula C34H43N5O2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
PubChem CID71140945
Molecular FormulaC34H43N5O2
Molecular Weight553.75 g/mol
Exact Mass553.34
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
SMILESCCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c12)C1CCCc2cccnc21
InChIInChI=1S/C34H43N5O2/c1-4-5-8-19-37(31-15-9-11-26-12-10-17-36-33(26)31)22-29-34-28(16-18-35-29)27-13-6-7-14-30(27)39(34)23-32(40)38-20-24(2)41-25(3)21-38/h6-7,10,12-14,16-18,24-25,31H,4-5,8-9,11,15,19-23H2,1-3H3/t24-,25+,31?
InChIKeyPYRZZQNPDIUWMP-WORPZTHTSA-N
XLogP6.29
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.29
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (CID 71140945) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is CCCCCN(Cc1nccc2c3ccccc3n(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)c12)C1CCCc2cccnc21.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
The InChIKey is PYRZZQNPDIUWMP-WORPZTHTSA-N. The full InChI is InChI=1S/C34H43N5O2/c1-4-5-8-19-37(31-15-9-11-26-12-10-17-36-33(26)31)22-29-34-28(16-18-35-29)27-13-6-7-14-30(27)39(34)23-32(40)38-20-24(2)41-25(3)21-38/h6-7,10,12-14,16-18,24-25,31H,4-5,8-9,11,15,19-23H2,1-3H3/t24-,25+,31?.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone has a molecular weight of 553.75 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 71140945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).