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

C39H41N3O5 — CID 22449727

IUPACethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C39H41N3O5/c1-2-46-38(44)33-20-10-12-22-35(33)42-37(43)32-19-9-11-21-34(32)41(39(42)45)26-14-13-25-40-27-23-31(24-28-40)47-36(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-12,15-22,31,36H,2,13-14,23-28H2,1H3
InChIKeyUXPIKPZHDOUEOQ-UHFFFAOYSA-N
MW631.77 g/mol
LogP6.38
Rot. Bonds12

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

ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate (PubChem CID 22449727) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate
PubChem CID22449727
Molecular FormulaC39H41N3O5
Molecular Weight631.77 g/mol
Exact Mass631.30
IUPAC Nameethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O
InChIInChI=1S/C39H41N3O5/c1-2-46-38(44)33-20-10-12-22-35(33)42-37(43)32-19-9-11-21-34(32)41(39(42)45)26-14-13-25-40-27-23-31(24-28-40)47-36(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-12,15-22,31,36H,2,13-14,23-28H2,1H3
InChIKeyUXPIKPZHDOUEOQ-UHFFFAOYSA-N
XLogP6.38
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 ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate with MolForge

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Related Compounds

methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 22449741
ethyl 2-[1-(4-bromobutyl)-2,4-dioxoquinazolin-3-yl]benzoate
CID 22449897
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
CID 22449652
ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride
CID 22449805
3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 22449877
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
CID 70155297
methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride
CID 22449834
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
ethyl 7-[5-(4-benzhydryloxypiperidin-1-yl)pentoxy]-4-oxochromene-2-carboxylate
CID 10370780
ethyl 7-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-4-oxochromene-2-carboxylate
CID 11757409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate?
The IUPAC name of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate (CID 22449727) is ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate.
What is the SMILES notation for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate?
The canonical SMILES for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate is CCOC(=O)c1ccccc1-n1c(=O)c2ccccc2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.
What is the InChIKey of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate?
The InChIKey is UXPIKPZHDOUEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-2-46-38(44)33-20-10-12-22-35(33)42-37(43)32-19-9-11-21-34(32)41(39(42)45)26-14-13-25-40-27-23-31(24-28-40)47-36(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-12,15-22,31,36H,2,13-14,23-28H2,1H3.
What are the key properties of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate?
ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate has a molecular weight of 631.77 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate is sourced from PubChem (CID 22449727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).