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

C27H32N6O — CID 59176416

IUPAC2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H32N6O/c28-13-3-4-16-32(24-11-5-7-19-8-6-14-31-26(19)24)17-22-27-21(12-15-30-22)20-9-1-2-10-23(20)33(27)18-25(29)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H2,29,34)/t24-/m0/s1
InChIKeyABDLOXDCMBBRCJ-DEOSSOPVSA-N
MW456.59 g/mol
LogP3.69
Rot. Bonds9

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

2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide (PubChem CID 59176416) has the molecular formula C27H32N6O and a molecular weight of 456.59 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]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]acetamide
PubChem CID59176416
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
SMILESNCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)c12)[C@H]1CCCc2cccnc21
InChIInChI=1S/C27H32N6O/c28-13-3-4-16-32(24-11-5-7-19-8-6-14-31-26(19)24)17-22-27-21(12-15-30-22)20-9-1-2-10-23(20)33(27)18-25(29)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H2,29,34)/t24-/m0/s1
InChIKeyABDLOXDCMBBRCJ-DEOSSOPVSA-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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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]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]acetamide (CID 59176416) is 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-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]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]acetamide is NCCCCN(Cc1nccc2c3ccccc3n(CC(N)=O)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]acetamide?
The InChIKey is ABDLOXDCMBBRCJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N6O/c28-13-3-4-16-32(24-11-5-7-19-8-6-14-31-26(19)24)17-22-27-21(12-15-30-22)20-9-1-2-10-23(20)33(27)18-25(29)34/h1-2,6,8-10,12,14-15,24H,3-5,7,11,13,16-18,28H2,(H2,29,34)/t24-/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]acetamide?
2-[1-[[4-aminobutyl-[(8S)-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-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide is sourced from PubChem (CID 59176416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).