N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine

C26H39N3O — CID 44533339

IUPACN-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCNc1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H39N3O/c1-4-6-7-8-9-17-29-18-14-22(21(5-2)20-29)12-15-27-26-13-16-28-25-11-10-23(30-3)19-24(25)26/h5,10-11,13,16,19,21-22H,2,4,6-9,12,14-15,17-18,20H2,1,3H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyFCQGHCLPYHCBEO-FCHUYYIVSA-N
MW409.62 g/mol
LogP6.14
Rot. Bonds12

About N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine

N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine (PubChem CID 44533339) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine
PubChem CID44533339
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC NameN-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCNc1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H39N3O/c1-4-6-7-8-9-17-29-18-14-22(21(5-2)20-29)12-15-27-26-13-16-28-25-11-10-23(30-3)19-24(25)26/h5,10-11,13,16,19,21-22H,2,4,6-9,12,14-15,17-18,20H2,1,3H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyFCQGHCLPYHCBEO-FCHUYYIVSA-N
XLogP6.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine?
The IUPAC name of N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine (CID 44533339) is N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine.
What is the SMILES notation for N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine?
The canonical SMILES for N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine is C=C[C@H]1CN(CCCCCCC)CC[C@H]1CCNc1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine?
The InChIKey is FCQGHCLPYHCBEO-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H39N3O/c1-4-6-7-8-9-17-29-18-14-22(21(5-2)20-29)12-15-27-26-13-16-28-25-11-10-23(30-3)19-24(25)26/h5,10-11,13,16,19,21-22H,2,4,6-9,12,14-15,17-18,20H2,1,3H3,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine?
N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine has a molecular weight of 409.62 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4R)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxyquinolin-4-amine is sourced from PubChem (CID 44533339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).