2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C43H49F2N3O5 — CID 145400457

IUPAC2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(-c2ccc3c(c2)C(=O)C(Cc2ccc(F)cc2)(Cc2ccc(F)cc2)C(=O)N3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C39H39F2N3O4.C4H10O/c1-23-30(20-33(45)46)35(44-17-15-38(3,4)16-18-44)34(24(2)42-23)27-9-14-32-31(19-27)36(47)39(37(48)43-32,21-25-5-10-28(40)11-6-25)22-26-7-12-29(41)13-8-26;1-4(2,3)5/h5-14,19H,15-18,20-22H2,1-4H3,(H,43,48)(H,45,46);5H,1-3H3
InChIKeyLTGAEPOIAXCUIP-UHFFFAOYSA-N
MW725.88 g/mol
LogP8.28
Rot. Bonds8

About 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 145400457) has the molecular formula C43H49F2N3O5 and a molecular weight of 725.88 g/mol. Its IUPAC name is 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
PubChem CID145400457
Molecular FormulaC43H49F2N3O5
Molecular Weight725.88 g/mol
Exact Mass725.36
IUPAC Name2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1nc(C)c(-c2ccc3c(c2)C(=O)C(Cc2ccc(F)cc2)(Cc2ccc(F)cc2)C(=O)N3)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C39H39F2N3O4.C4H10O/c1-23-30(20-33(45)46)35(44-17-15-38(3,4)16-18-44)34(24(2)42-23)27-9-14-32-31(19-27)36(47)39(37(48)43-32,21-25-5-10-28(40)11-6-25)22-26-7-12-29(41)13-8-26;1-4(2,3)5/h5-14,19H,15-18,20-22H2,1-4H3,(H,43,48)(H,45,46);5H,1-3H3
InChIKeyLTGAEPOIAXCUIP-UHFFFAOYSA-N
XLogP8.28
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 145400457) is 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1nc(C)c(-c2ccc3c(c2)C(=O)C(Cc2ccc(F)cc2)(Cc2ccc(F)cc2)C(=O)N3)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
The InChIKey is LTGAEPOIAXCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O4.C4H10O/c1-23-30(20-33(45)46)35(44-17-15-38(3,4)16-18-44)34(24(2)42-23)27-9-14-32-31(19-27)36(47)39(37(48)43-32,21-25-5-10-28(40)11-6-25)22-26-7-12-29(41)13-8-26;1-4(2,3)5/h5-14,19H,15-18,20-22H2,1-4H3,(H,43,48)(H,45,46);5H,1-3H3.
What are the key properties of 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?
2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 725.88 g/mol, XLogP of 8.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,3-bis[(4-fluorophenyl)methyl]-2,4-dioxo-1H-quinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 145400457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).