2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid

C27H31N5O2 — CID 72535441

IUPAC2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(=O)O)c12)C1CCCc2cccnc21
InChIInChI=1S/C27H31N5O2/c28-13-3-4-16-31(24-11-5-7-19-8-6-14-30-26(19)24)17-22-27-21(12-15-29-22)20-9-1-2-10-23(20)32(27)18-25(33)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H,33,34)
InChIKeyHXSKVZXRXQFNGG-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.29
Rot. Bonds9

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

2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid (PubChem CID 72535441) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid
PubChem CID72535441
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(=O)O)c12)C1CCCc2cccnc21
InChIInChI=1S/C27H31N5O2/c28-13-3-4-16-31(24-11-5-7-19-8-6-14-30-26(19)24)17-22-27-21(12-15-29-22)20-9-1-2-10-23(20)32(27)18-25(33)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H,33,34)
InChIKeyHXSKVZXRXQFNGG-UHFFFAOYSA-N
XLogP4.29
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 72535467
2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-N-piperidin-4-ylacetamide
CID 72535470
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 70964872
N'-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 59176527
N'-[[9-(3-morpholin-4-ylpropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 70964934
1-morpholin-4-yl-2-[1-[[3-piperidin-1-ylpropyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
CID 71140948
2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
CID 121284940
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
N-(9H-indeno[2,1-c]pyridin-1-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;methane;(8S)-N-[(9-methylpyrido[3,4-b]indol-1-yl)methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-[(9-methylpyrido[3,4-b]indol-3-yl)methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;2-[3-[[pentyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide;2-[3-[[pentyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid;bis(sulfur dioxide)
CID 158422153
3-[isoquinolin-1-ylmethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]propanamide
CID 148501682
2-[2-[1-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethyl]isoindole-1,3-dione
CID 59176593

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid?
The IUPAC name of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid (CID 72535441) is 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid is NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)O)c12)C1CCCc2cccnc21.
What is the InChIKey of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid?
The InChIKey is HXSKVZXRXQFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c28-13-3-4-16-31(24-11-5-7-19-8-6-14-30-26(19)24)17-22-27-21(12-15-29-22)20-9-1-2-10-23(20)32(27)18-25(33)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H,33,34).
What are the key properties of 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid?
2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid has a molecular weight of 457.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid is sourced from PubChem (CID 72535441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).