1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid

C29H45N3O5 — CID 44534071

IUPAC1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CNC)C1.O=C(O)C(=O)O
InChIInChI=1S/C27H43N3O.C2H2O4/c1-4-5-6-7-8-17-30-18-15-22(24(21-30)20-28-2)10-9-11-23-14-16-29-27-13-12-25(31-3)19-26(23)27;3-1(4)2(5)6/h12-14,16,19,22,24,28H,4-11,15,17-18,20-21H2,1-3H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1
InChIKeyASOLEWKBHPGIFZ-UTSIGBCTSA-N
MW515.70 g/mol
LogP4.85
Rot. Bonds13

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

1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid (PubChem CID 44534071) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid.

Molecular Properties

Compound Name1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid
PubChem CID44534071
Molecular FormulaC29H45N3O5
Molecular Weight515.70 g/mol
Exact Mass515.34
IUPAC Name1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CNC)C1.O=C(O)C(=O)O
InChIInChI=1S/C27H43N3O.C2H2O4/c1-4-5-6-7-8-17-30-18-15-22(24(21-30)20-28-2)10-9-11-23-14-16-29-27-13-12-25(31-3)19-26(23)27;3-1(4)2(5)6/h12-14,16,19,22,24,28H,4-11,15,17-18,20-21H2,1-3H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1
InChIKeyASOLEWKBHPGIFZ-UTSIGBCTSA-N
XLogP4.85
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.85
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 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid?
The IUPAC name of 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid (CID 44534071) is 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid.
What is the SMILES notation for 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid?
The canonical SMILES for 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid is CCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC)cc23)[C@@H](CNC)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid?
The InChIKey is ASOLEWKBHPGIFZ-UTSIGBCTSA-N. The full InChI is InChI=1S/C27H43N3O.C2H2O4/c1-4-5-6-7-8-17-30-18-15-22(24(21-30)20-28-2)10-9-11-23-14-16-29-27-13-12-25(31-3)19-26(23)27;3-1(4)2(5)6/h12-14,16,19,22,24,28H,4-11,15,17-18,20-21H2,1-3H3;(H,3,4)(H,5,6)/t22-,24+;/m1./s1.
What are the key properties of 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid?
1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid has a molecular weight of 515.70 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-heptyl-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]-N-methylmethanamine;oxalic acid is sourced from PubChem (CID 44534071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).