2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

C29H36N6O2 — CID 59176414

IUPAC2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
SMILESCC(c1ccccn1)N(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C29H36N6O2/c1-22(25-9-4-6-13-31-25)34(15-7-5-12-30)20-26-29-24(11-14-32-26)23-8-2-3-10-27(23)35(29)21-28(36)33-16-18-37-19-17-33/h2-4,6,8-11,13-14,22H,5,7,12,15-21,30H2,1H3
InChIKeyGIFQJTINYJNXAQ-UHFFFAOYSA-N
MW500.65 g/mol
LogP3.75
Rot. Bonds10

About 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (PubChem CID 59176414) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
PubChem CID59176414
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
SMILESCC(c1ccccn1)N(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12
InChIInChI=1S/C29H36N6O2/c1-22(25-9-4-6-13-31-25)34(15-7-5-12-30)20-26-29-24(11-14-32-26)23-8-2-3-10-27(23)35(29)21-28(36)33-16-18-37-19-17-33/h2-4,6,8-11,13-14,22H,5,7,12,15-21,30H2,1H3
InChIKeyGIFQJTINYJNXAQ-UHFFFAOYSA-N
XLogP3.75
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (CID 59176414) is 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is CC(c1ccccn1)N(CCCCN)Cc1nccc2c3ccccc3n(CC(=O)N3CCOCC3)c12.
What is the InChIKey of 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
The InChIKey is GIFQJTINYJNXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-22(25-9-4-6-13-31-25)34(15-7-5-12-30)20-26-29-24(11-14-32-26)23-8-2-3-10-27(23)35(29)21-28(36)33-16-18-37-19-17-33/h2-4,6,8-11,13-14,22H,5,7,12,15-21,30H2,1H3.
What are the key properties of 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?
2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone has a molecular weight of 500.65 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-aminobutyl(1-pyridin-2-ylethyl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).