2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline

C32H42N6O2 — CID 143870565

IUPAC2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline
SMILESNCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12.c1cnc2c(c1)CCCC2
InChIInChI=1S/C23H31N5O2.C9H11N/c24-10-3-4-11-25-15-20-23-19(7-12-26-20)18-5-1-2-6-21(18)28(23)16-22(30)27-13-8-17(29)9-14-27;1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5-7,12,17,25,29H,3-4,8-11,13-16,24H2;3,5,7H,1-2,4,6H2
InChIKeyLYEKPUNMCQOELG-UHFFFAOYSA-N
MW542.73 g/mol
LogP3.96
Rot. Bonds8

About 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline

2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline (PubChem CID 143870565) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline
PubChem CID143870565
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline
SMILESNCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12.c1cnc2c(c1)CCCC2
InChIInChI=1S/C23H31N5O2.C9H11N/c24-10-3-4-11-25-15-20-23-19(7-12-26-20)18-5-1-2-6-21(18)28(23)16-22(30)27-13-8-17(29)9-14-27;1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5-7,12,17,25,29H,3-4,8-11,13-16,24H2;3,5,7H,1-2,4,6H2
InChIKeyLYEKPUNMCQOELG-UHFFFAOYSA-N
XLogP3.96
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline (CID 143870565) is 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline is NCCCCNCc1nccc2c3ccccc3n(CC(=O)N3CCC(O)CC3)c12.c1cnc2c(c1)CCCC2.
What is the InChIKey of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline?
The InChIKey is LYEKPUNMCQOELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.C9H11N/c24-10-3-4-11-25-15-20-23-19(7-12-26-20)18-5-1-2-6-21(18)28(23)16-22(30)27-13-8-17(29)9-14-27;1-2-6-9-8(4-1)5-3-7-10-9/h1-2,5-7,12,17,25,29H,3-4,8-11,13-16,24H2;3,5,7H,1-2,4,6H2.
What are the key properties of 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline?
2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline has a molecular weight of 542.73 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-(4-hydroxypiperidin-1-yl)ethanone;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 143870565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).