ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride

C37H46ClN3O6 — CID 22449805

IUPACethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)n1c(=O)c2cccc(OC)c2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl
InChIInChI=1S/C37H45N3O6.ClH/c1-5-45-35(42)37(2,3)40-34(41)30-19-14-20-31(44-4)32(30)39(36(40)43)24-13-12-23-38-25-21-29(22-26-38)46-33(27-15-8-6-9-16-27)28-17-10-7-11-18-28;/h6-11,14-20,29,33H,5,12-13,21-26H2,1-4H3;1H
InChIKeyNJFPDWKUKHCAQO-UHFFFAOYSA-N
MW664.24 g/mol
LogP5.94
Rot. Bonds13

About ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride

ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride (PubChem CID 22449805) has the molecular formula C37H46ClN3O6 and a molecular weight of 664.24 g/mol. Its IUPAC name is ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride
PubChem CID22449805
Molecular FormulaC37H46ClN3O6
Molecular Weight664.24 g/mol
Exact Mass663.31
IUPAC Nameethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)n1c(=O)c2cccc(OC)c2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl
InChIInChI=1S/C37H45N3O6.ClH/c1-5-45-35(42)37(2,3)40-34(41)30-19-14-20-31(44-4)32(30)39(36(40)43)24-13-12-23-38-25-21-29(22-26-38)46-33(27-15-8-6-9-16-27)28-17-10-7-11-18-28;/h6-11,14-20,29,33H,5,12-13,21-26H2,1-4H3;1H
InChIKeyNJFPDWKUKHCAQO-UHFFFAOYSA-N
XLogP5.94
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.24
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride (CID 22449805) is ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride is CCOC(=O)C(C)(C)n1c(=O)c2cccc(OC)c2n(CCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1=O.Cl.
What is the InChIKey of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride?
The InChIKey is NJFPDWKUKHCAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6.ClH/c1-5-45-35(42)37(2,3)40-34(41)30-19-14-20-31(44-4)32(30)39(36(40)43)24-13-12-23-38-25-21-29(22-26-38)46-33(27-15-8-6-9-16-27)28-17-10-7-11-18-28;/h6-11,14-20,29,33H,5,12-13,21-26H2,1-4H3;1H.
What are the key properties of ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride?
ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride has a molecular weight of 664.24 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-8-methoxy-2,4-dioxoquinazolin-3-yl]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 22449805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).