(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide

C25H36N6O — CID 122192969

IUPAC(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide
SMILESNCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C25H36N6O/c26-13-4-5-16-30(23-12-6-8-20-9-7-14-28-24(20)23)18-22-19-31(17-15-27-22)25(32)29-21-10-2-1-3-11-21/h1-3,7,9-11,14,22-23,27H,4-6,8,12-13,15-19,26H2,(H,29,32)/t22-,23-/m0/s1
InChIKeyXQGSBOFMVILXJJ-GOTSBHOMSA-N
MW436.60 g/mol
LogP3.01
Rot. Bonds8

About (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide

(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 122192969) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID122192969
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide
SMILESNCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C25H36N6O/c26-13-4-5-16-30(23-12-6-8-20-9-7-14-28-24(20)23)18-22-19-31(17-15-27-22)25(32)29-21-10-2-1-3-11-21/h1-3,7,9-11,14,22-23,27H,4-6,8,12-13,15-19,26H2,(H,29,32)/t22-,23-/m0/s1
InChIKeyXQGSBOFMVILXJJ-GOTSBHOMSA-N
XLogP3.01
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11689883
CID 11689883
CID 25154868
CID 25154868
CID 68281
CID 68281
CID 6436051
CID 6436051
CID 250561
CID 250561
CID 9977590
CID 9977590
CID 10426159
CID 10426159
CID 10473280
CID 10473280
CID 11515763
CID 11515763
CID 57345320
CID 57345320
CID 90655362
CID 90655362
CID 133081963
CID 133081963

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide (CID 122192969) is (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide is NCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is XQGSBOFMVILXJJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H36N6O/c26-13-4-5-16-30(23-12-6-8-20-9-7-14-28-24(20)23)18-22-19-31(17-15-27-22)25(32)29-21-10-2-1-3-11-21/h1-3,7,9-11,14,22-23,27H,4-6,8,12-13,15-19,26H2,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide?
(3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 122192969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).