N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid

C29H43N3O5 — CID 44533397

IUPACN-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCN(C)c1ccnc2ccc(OC)cc12.O=C(O)C(=O)O
InChIInChI=1S/C27H41N3O.C2H2O4/c1-5-7-8-9-10-17-30-19-15-23(22(6-2)21-30)14-18-29(3)27-13-16-28-26-12-11-24(31-4)20-25(26)27;3-1(4)2(5)6/h6,11-13,16,20,22-23H,2,5,7-10,14-15,17-19,21H2,1,3-4H3;(H,3,4)(H,5,6)/t22-,23+;/m0./s1
InChIKeyXPOCIRCOGAZCGB-PEADMDKFSA-N
MW513.68 g/mol
LogP5.32
Rot. Bonds12

About N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid

N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid (PubChem CID 44533397) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid
PubChem CID44533397
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC NameN-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCN(C)c1ccnc2ccc(OC)cc12.O=C(O)C(=O)O
InChIInChI=1S/C27H41N3O.C2H2O4/c1-5-7-8-9-10-17-30-19-15-23(22(6-2)21-30)14-18-29(3)27-13-16-28-26-12-11-24(31-4)20-25(26)27;3-1(4)2(5)6/h6,11-13,16,20,22-23H,2,5,7-10,14-15,17-19,21H2,1,3-4H3;(H,3,4)(H,5,6)/t22-,23+;/m0./s1
InChIKeyXPOCIRCOGAZCGB-PEADMDKFSA-N
XLogP5.32
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid?
The IUPAC name of N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid (CID 44533397) is N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid.
What is the SMILES notation for N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid?
The canonical SMILES for N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid is C=C[C@H]1CN(CCCCCCC)CC[C@H]1CCN(C)c1ccnc2ccc(OC)cc12.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid?
The InChIKey is XPOCIRCOGAZCGB-PEADMDKFSA-N. The full InChI is InChI=1S/C27H41N3O.C2H2O4/c1-5-7-8-9-10-17-30-19-15-23(22(6-2)21-30)14-18-29(3)27-13-16-28-26-12-11-24(31-4)20-25(26)27;3-1(4)2(5)6/h6,11-13,16,20,22-23H,2,5,7-10,14-15,17-19,21H2,1,3-4H3;(H,3,4)(H,5,6)/t22-,23+;/m0./s1.
What are the key properties of N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid?
N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid has a molecular weight of 513.68 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinolin-4-amine;oxalic acid is sourced from PubChem (CID 44533397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).