2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid

C31H40N4O8 — CID 14881414

IUPAC2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid
SMILESCC(C)COC(=O)NC(CCCN1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)CC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H38N4O4.C2H2O4/c1-21(2)20-37-29(36)31-25(22-7-4-3-5-8-22)9-6-14-32-15-17-33(18-16-32)28(35)24-10-12-26-23(19-24)11-13-27(34)30-26;3-1(4)2(5)6/h3-5,7-8,10,12,19,21,25H,6,9,11,13-18,20H2,1-2H3,(H,30,34)(H,31,36);(H,3,4)(H,5,6)
InChIKeyGRMNNNPYDZUINY-UHFFFAOYSA-N
MW596.68 g/mol
LogP3.39
Rot. Bonds9

About 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid

2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid (PubChem CID 14881414) has the molecular formula C31H40N4O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid.

Molecular Properties

Compound Name2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid
PubChem CID14881414
Molecular FormulaC31H40N4O8
Molecular Weight596.68 g/mol
Exact Mass596.28
IUPAC Name2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid
SMILESCC(C)COC(=O)NC(CCCN1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)CC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H38N4O4.C2H2O4/c1-21(2)20-37-29(36)31-25(22-7-4-3-5-8-22)9-6-14-32-15-17-33(18-16-32)28(35)24-10-12-26-23(19-24)11-13-27(34)30-26;3-1(4)2(5)6/h3-5,7-8,10,12,19,21,25H,6,9,11,13-18,20H2,1-2H3,(H,30,34)(H,31,36);(H,3,4)(H,5,6)
InChIKeyGRMNNNPYDZUINY-UHFFFAOYSA-N
XLogP3.39
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid?
The IUPAC name of 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid (CID 14881414) is 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid.
What is the SMILES notation for 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid?
The canonical SMILES for 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid is CC(C)COC(=O)NC(CCCN1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)CC1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid?
The InChIKey is GRMNNNPYDZUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4.C2H2O4/c1-21(2)20-37-29(36)31-25(22-7-4-3-5-8-22)9-6-14-32-15-17-33(18-16-32)28(35)24-10-12-26-23(19-24)11-13-27(34)30-26;3-1(4)2(5)6/h3-5,7-8,10,12,19,21,25H,6,9,11,13-18,20H2,1-2H3,(H,30,34)(H,31,36);(H,3,4)(H,5,6).
What are the key properties of 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid?
2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid has a molecular weight of 596.68 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[4-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)piperazin-1-yl]-1-phenylbutyl]carbamate;oxalic acid is sourced from PubChem (CID 14881414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).