methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride

C32H36ClN3O5 — CID 22449834

IUPACmethyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cccc2c1c(=O)[nH]c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C32H35N3O5.ClH/c1-39-31(37)26-15-10-16-27-28(26)30(36)33-32(38)35(27)20-9-8-19-34-21-17-25(18-22-34)40-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2-7,10-16,25,29H,8-9,17-22H2,1H3,(H,33,36,38);1H
InChIKeyUNIXVBQDWNFRSI-UHFFFAOYSA-N
MW578.11 g/mol
LogP4.95
Rot. Bonds10

About methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride

methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride (PubChem CID 22449834) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride
PubChem CID22449834
Molecular FormulaC32H36ClN3O5
Molecular Weight578.11 g/mol
Exact Mass577.23
IUPAC Namemethyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cccc2c1c(=O)[nH]c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C32H35N3O5.ClH/c1-39-31(37)26-15-10-16-27-28(26)30(36)33-32(38)35(27)20-9-8-19-34-21-17-25(18-22-34)40-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2-7,10-16,25,29H,8-9,17-22H2,1H3,(H,33,36,38);1H
InChIKeyUNIXVBQDWNFRSI-UHFFFAOYSA-N
XLogP4.95
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride (CID 22449834) is methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride is COC(=O)c1cccc2c1c(=O)[nH]c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride?
The InChIKey is UNIXVBQDWNFRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5.ClH/c1-39-31(37)26-15-10-16-27-28(26)30(36)33-32(38)35(27)20-9-8-19-34-21-17-25(18-22-34)40-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24;/h2-7,10-16,25,29H,8-9,17-22H2,1H3,(H,33,36,38);1H.
What are the key properties of methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride?
methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride has a molecular weight of 578.11 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride is sourced from PubChem (CID 22449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).