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

C27H32N6O — CID 121284940

IUPAC2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESNCCCCN(Cc1cc2c3ccccc3n(CC(N)=O)c2cn1)[C@@H]1CCCc2cccnc21
InChIInChI=1S/C27H32N6O/c28-12-3-4-14-32(24-11-5-7-19-8-6-13-30-27(19)24)17-20-15-22-21-9-1-2-10-23(21)33(18-26(29)34)25(22)16-31-20/h1-2,6,8-10,13,15-16,24H,3-5,7,11-12,14,17-18,28H2,(H2,29,34)/t24-/m1/s1
InChIKeyCKGSHMLSFHGVTE-XMMPIXPASA-N
MW456.59 g/mol
LogP3.69
Rot. Bonds9

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

2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide (PubChem CID 121284940) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
PubChem CID121284940
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESNCCCCN(Cc1cc2c3ccccc3n(CC(N)=O)c2cn1)[C@@H]1CCCc2cccnc21
InChIInChI=1S/C27H32N6O/c28-12-3-4-14-32(24-11-5-7-19-8-6-13-30-27(19)24)17-20-15-22-21-9-1-2-10-23(21)33(18-26(29)34)25(22)16-31-20/h1-2,6,8-10,13,15-16,24H,3-5,7,11-12,14,17-18,28H2,(H2,29,34)/t24-/m1/s1
InChIKeyCKGSHMLSFHGVTE-XMMPIXPASA-N
XLogP3.69
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetic acid
CID 72535441
N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-3-yl]methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71140991
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-(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
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-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
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
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
N'-[(3,5-dimethyl-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)propane-1,3-diamine
CID 68960977
N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The IUPAC name of 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide (CID 121284940) is 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide.
What is the SMILES notation for 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The canonical SMILES for 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide is NCCCCN(Cc1cc2c3ccccc3n(CC(N)=O)c2cn1)[C@@H]1CCCc2cccnc21.
What is the InChIKey of 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
The InChIKey is CKGSHMLSFHGVTE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N6O/c28-12-3-4-14-32(24-11-5-7-19-8-6-13-30-27(19)24)17-20-15-22-21-9-1-2-10-23(21)33(18-26(29)34)25(22)16-31-20/h1-2,6,8-10,13,15-16,24H,3-5,7,11-12,14,17-18,28H2,(H2,29,34)/t24-/m1/s1.
What are the key properties of 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide?
2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide has a molecular weight of 456.59 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide is sourced from PubChem (CID 121284940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).