2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid

C29H45N3O5 — CID 44533400

IUPAC2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCN)C1.O=C(O)C(=O)O
InChIInChI=1S/C27H43N3O.C2H2O4/c1-3-4-5-6-7-18-30-19-15-22(24(21-30)13-16-28)9-8-10-23-14-17-29-27-12-11-25(31-2)20-26(23)27;3-1(4)2(5)6/h11-12,14,17,20,22,24H,3-10,13,15-16,18-19,21,28H2,1-2H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1
InChIKeyNNJRIQBWXRJQDB-UTSIGBCTSA-N
MW515.70 g/mol
LogP4.98
Rot. Bonds13

About 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid

2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid (PubChem CID 44533400) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid
PubChem CID44533400
Molecular FormulaC29H45N3O5
Molecular Weight515.70 g/mol
Exact Mass515.34
IUPAC Name2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCN)C1.O=C(O)C(=O)O
InChIInChI=1S/C27H43N3O.C2H2O4/c1-3-4-5-6-7-18-30-19-15-22(24(21-30)13-16-28)9-8-10-23-14-17-29-27-12-11-25(31-2)20-26(23)27;3-1(4)2(5)6/h11-12,14,17,20,22,24H,3-10,13,15-16,18-19,21,28H2,1-2H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1
InChIKeyNNJRIQBWXRJQDB-UTSIGBCTSA-N
XLogP4.98
TPSA125.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid?
The IUPAC name of 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid (CID 44533400) is 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid.
What is the SMILES notation for 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid?
The canonical SMILES for 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid is CCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CCN)C1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid?
The InChIKey is NNJRIQBWXRJQDB-UTSIGBCTSA-N. The full InChI is InChI=1S/C27H43N3O.C2H2O4/c1-3-4-5-6-7-18-30-19-15-22(24(21-30)13-16-28)9-8-10-23-14-17-29-27-12-11-25(31-2)20-26(23)27;3-1(4)2(5)6/h11-12,14,17,20,22,24H,3-10,13,15-16,18-19,21,28H2,1-2H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1.
What are the key properties of 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid?
2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid has a molecular weight of 515.70 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]ethanamine;oxalic acid is sourced from PubChem (CID 44533400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).