N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid

C32H49N3O7 — CID 14747792

IUPACN-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid
SMILESCCN(CC)CCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.O=C(O)C(=O)O
InChIInChI=1S/C30H47N3O3.C2H2O4/c1-3-32(4-2)20-12-21-33(24-25-13-8-6-5-7-9-14-25)30(35)15-10-11-22-36-27-17-18-28-26(23-27)16-19-29(34)31-28;3-1(4)2(5)6/h16-19,23,25H,3-15,20-22,24H2,1-2H3,(H,31,34);(H,3,4)(H,5,6)
InChIKeyWGDBQRALYJKKFW-UHFFFAOYSA-N
MW587.76 g/mol
LogP5.15
Rot. Bonds14

About N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid

N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid (PubChem CID 14747792) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid
PubChem CID14747792
Molecular FormulaC32H49N3O7
Molecular Weight587.76 g/mol
Exact Mass587.36
IUPAC NameN-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid
SMILESCCN(CC)CCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.O=C(O)C(=O)O
InChIInChI=1S/C30H47N3O3.C2H2O4/c1-3-32(4-2)20-12-21-33(24-25-13-8-6-5-7-9-14-25)30(35)15-10-11-22-36-27-17-18-28-26(23-27)16-19-29(34)31-28;3-1(4)2(5)6/h16-19,23,25H,3-15,20-22,24H2,1-2H3,(H,31,34);(H,3,4)(H,5,6)
InChIKeyWGDBQRALYJKKFW-UHFFFAOYSA-N
XLogP5.15
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 55.15
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 N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid?
The IUPAC name of N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid (CID 14747792) is N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid.
What is the SMILES notation for N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid?
The canonical SMILES for N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid is CCN(CC)CCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.O=C(O)C(=O)O.
What is the InChIKey of N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid?
The InChIKey is WGDBQRALYJKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O3.C2H2O4/c1-3-32(4-2)20-12-21-33(24-25-13-8-6-5-7-9-14-25)30(35)15-10-11-22-36-27-17-18-28-26(23-27)16-19-29(34)31-28;3-1(4)2(5)6/h16-19,23,25H,3-15,20-22,24H2,1-2H3,(H,31,34);(H,3,4)(H,5,6).
What are the key properties of N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid?
N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid has a molecular weight of 587.76 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-N-[3-(diethylamino)propyl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide;oxalic acid is sourced from PubChem (CID 14747792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).