5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride

C36H44ClN3O6 — CID 70155297

IUPAC5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
SMILESCOc1ccc2c(c1)c(=O)n(CCCCC(=O)O)c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C36H43N3O6.ClH/c1-44-30-17-18-32-31(26-30)35(42)39(23-9-8-16-33(40)41)36(43)38(32)22-11-10-21-37-24-19-29(20-25-37)45-34(27-12-4-2-5-13-27)28-14-6-3-7-15-28;/h2-7,12-15,17-18,26,29,34H,8-11,16,19-25H2,1H3,(H,40,41);1H
InChIKeyCOJRBDCYYCKJOB-UHFFFAOYSA-N
MW650.22 g/mol
LogP5.90
Rot. Bonds15

About 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride

5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride (PubChem CID 70155297) has the molecular formula C36H44ClN3O6 and a molecular weight of 650.22 g/mol. Its IUPAC name is 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
PubChem CID70155297
Molecular FormulaC36H44ClN3O6
Molecular Weight650.22 g/mol
Exact Mass649.29
IUPAC Name5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride
SMILESCOc1ccc2c(c1)c(=O)n(CCCCC(=O)O)c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C36H43N3O6.ClH/c1-44-30-17-18-32-31(26-30)35(42)39(23-9-8-16-33(40)41)36(43)38(32)22-11-10-21-37-24-19-29(20-25-37)45-34(27-12-4-2-5-13-27)28-14-6-3-7-15-28;/h2-7,12-15,17-18,26,29,34H,8-11,16,19-25H2,1H3,(H,40,41);1H
InChIKeyCOJRBDCYYCKJOB-UHFFFAOYSA-N
XLogP5.90
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride with MolForge

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Related Compounds

5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid;hydrochloride
CID 70155027
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
methyl 2-[[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 22449741
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
1-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-3-tert-butylquinazoline-2,4-dione;hydrochloride
CID 22449652
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
4-[4-[(2-chlorophenyl)-phenylmethoxy]piperidin-1-yl]butanoic acid;hydrochloride
CID 67831658
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride?
The IUPAC name of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride (CID 70155297) is 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride is COc1ccc2c(c1)c(=O)n(CCCCC(=O)O)c(=O)n2CCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride?
The InChIKey is COJRBDCYYCKJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6.ClH/c1-44-30-17-18-32-31(26-30)35(42)39(23-9-8-16-33(40)41)36(43)38(32)22-11-10-21-37-24-19-29(20-25-37)45-34(27-12-4-2-5-13-27)28-14-6-3-7-15-28;/h2-7,12-15,17-18,26,29,34H,8-11,16,19-25H2,1H3,(H,40,41);1H.
What are the key properties of 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride?
5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride has a molecular weight of 650.22 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-benzhydryloxypiperidin-1-yl)butyl]-6-methoxy-2,4-dioxoquinazolin-3-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 70155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).