methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

C39H41N3O5 — CID 22449741

IUPACmethyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C39H41N3O5/c1-46-38(44)33-19-9-8-18-31(33)28-42-37(43)34-20-10-11-21-35(34)41(39(42)45)25-13-12-24-40-26-22-32(23-27-40)47-36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,14-21,32,36H,12-13,22-28H2,1H3
InChIKeySXBCIPRHVPHBKV-UHFFFAOYSA-N
MW631.77 g/mol
LogP6.05
Rot. Bonds12

About methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (PubChem CID 22449741) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
PubChem CID22449741
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Namemethyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C39H41N3O5/c1-46-38(44)33-19-9-8-18-31(33)28-42-37(43)34-20-10-11-21-35(34)41(39(42)45)25-13-12-24-40-26-22-32(23-27-40)47-36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,14-21,32,36H,12-13,22-28H2,1H3
InChIKeySXBCIPRHVPHBKV-UHFFFAOYSA-N
XLogP6.05
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (CID 22449741) is methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.
What is the InChIKey of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The InChIKey is SXBCIPRHVPHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-46-38(44)33-19-9-8-18-31(33)28-42-37(43)34-20-10-11-21-35(34)41(39(42)45)25-13-12-24-40-26-22-32(23-27-40)47-36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,14-21,32,36H,12-13,22-28H2,1H3.
What are the key properties of methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 631.77 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 22449741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).