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'}

Analyze methyl 1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazoline-5-carboxylate;hydrochloride 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
7-amino-1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]quinazoline-2,4-dione
CID 22449621
3-[2-(4-benzhydryloxypiperidin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 13105612
3-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-7-yl]amino]-3-oxopropanoic acid
CID 22449885
3-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 22449877
N'-[2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-6-yl]ethyl]propanediamide
CID 70153837
ethyl 2-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 22449727
methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
CID 22449652
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
2-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-4-propan-2-ylbenzoic acid
CID 68881168

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).