1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid

C41H48F3N3O5 — CID 10233915

IUPAC1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCCCCCCN2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H47N3O3.C2HF3O2/c1-4-25-44-35-20-21-37-36(28-35)38(33-18-16-32(17-19-33)30(2)3)40-39(43)42(37)29-31-14-13-15-34(27-31)45-26-12-7-5-6-9-22-41-23-10-8-11-24-41;3-2(4,5)1(6)7/h1,13-21,27-28,30H,5-12,22-26,29H2,2-3H3;(H,6,7)
InChIKeyCBGDVECSISJYNH-UHFFFAOYSA-N
MW719.85 g/mol
LogP8.70
Rot. Bonds15

About 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid

1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 10233915) has the molecular formula C41H48F3N3O5 and a molecular weight of 719.85 g/mol. Its IUPAC name is 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID10233915
Molecular FormulaC41H48F3N3O5
Molecular Weight719.85 g/mol
Exact Mass719.35
IUPAC Name1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCCCCCCN2CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H47N3O3.C2HF3O2/c1-4-25-44-35-20-21-37-36(28-35)38(33-18-16-32(17-19-33)30(2)3)40-39(43)42(37)29-31-14-13-15-34(27-31)45-26-12-7-5-6-9-22-41-23-10-8-11-24-41;3-2(4,5)1(6)7/h1,13-21,27-28,30H,5-12,22-26,29H2,2-3H3;(H,6,7)
InChIKeyCBGDVECSISJYNH-UHFFFAOYSA-N
XLogP8.70
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid (CID 10233915) is 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCCCCCCN2CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CBGDVECSISJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O3.C2HF3O2/c1-4-25-44-35-20-21-37-36(28-35)38(33-18-16-32(17-19-33)30(2)3)40-39(43)42(37)29-31-14-13-15-34(27-31)45-26-12-7-5-6-9-22-41-23-10-8-11-24-41;3-2(4,5)1(6)7/h1,13-21,27-28,30H,5-12,22-26,29H2,2-3H3;(H,6,7).
What are the key properties of 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid?
1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 719.85 g/mol, XLogP of 8.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(7-piperidin-1-ylheptoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10233915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).