2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide

C32H40N6O2 — CID 59176456

IUPAC2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCOCC3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H40N6O2/c33-15-3-4-18-37(29-11-5-7-23-8-6-16-35-31(23)29)21-27-32-26(12-17-34-27)25-9-1-2-10-28(25)38(32)22-30(39)36-24-13-19-40-20-14-24/h1-2,6,8-10,12,16-17,24,29H,3-5,7,11,13-15,18-22,33H2,(H,36,39)/t29-/m0/s1
InChIKeyQQAXZKBDEDJOOC-LJAQVGFWSA-N
MW540.71 g/mol
LogP4.50
Rot. Bonds10

About 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide (PubChem CID 59176456) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide
PubChem CID59176456
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCOCC3)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C32H40N6O2/c33-15-3-4-18-37(29-11-5-7-23-8-6-16-35-31(23)29)21-27-32-26(12-17-34-27)25-9-1-2-10-28(25)38(32)22-30(39)36-24-13-19-40-20-14-24/h1-2,6,8-10,12,16-17,24,29H,3-5,7,11,13-15,18-22,33H2,(H,36,39)/t29-/m0/s1
InChIKeyQQAXZKBDEDJOOC-LJAQVGFWSA-N
XLogP4.50
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide (CID 59176456) is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)NC3CCOCC3)c12)[C@H]1CCCc2cccnc21.
What is the InChIKey of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is QQAXZKBDEDJOOC-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40N6O2/c33-15-3-4-18-37(29-11-5-7-23-8-6-16-35-31(23)29)21-27-32-26(12-17-34-27)25-9-1-2-10-28(25)38(32)22-30(39)36-24-13-19-40-20-14-24/h1-2,6,8-10,12,16-17,24,29H,3-5,7,11,13-15,18-22,33H2,(H,36,39)/t29-/m0/s1.
What are the key properties of 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide?
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 540.71 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 59176456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).