3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride

C25H30ClN3O7 — CID 45265272

IUPAC3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cc2[nH]c(=O)n(C3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC.Cl
InChIInChI=1S/C25H29N3O7.ClH/c1-31-21-12-18-19(13-22(21)32-2)26-25(30)28(24(18)29)16-5-3-8-27(14-16)9-4-10-33-17-6-7-20-23(11-17)35-15-34-20;/h6-7,11-13,16H,3-5,8-10,14-15H2,1-2H3,(H,26,30);1H
InChIKeyJSPTZCNVCBVARY-UHFFFAOYSA-N
MW519.98 g/mol
LogP2.96
Rot. Bonds8

About 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride

3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 45265272) has the molecular formula C25H30ClN3O7 and a molecular weight of 519.98 g/mol. Its IUPAC name is 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID45265272
Molecular FormulaC25H30ClN3O7
Molecular Weight519.98 g/mol
Exact Mass519.18
IUPAC Name3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
SMILESCOc1cc2[nH]c(=O)n(C3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC.Cl
InChIInChI=1S/C25H29N3O7.ClH/c1-31-21-12-18-19(13-22(21)32-2)26-25(30)28(24(18)29)16-5-3-8-27(14-16)9-4-10-33-17-6-7-20-23(11-17)35-15-34-20;/h6-7,11-13,16H,3-5,8-10,14-15H2,1-2H3,(H,26,30);1H
InChIKeyJSPTZCNVCBVARY-UHFFFAOYSA-N
XLogP2.96
TPSA104.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride (CID 45265272) is 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride is COc1cc2[nH]c(=O)n(C3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC.Cl.
What is the InChIKey of 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is JSPTZCNVCBVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7.ClH/c1-31-21-12-18-19(13-22(21)32-2)26-25(30)28(24(18)29)16-5-3-8-27(14-16)9-4-10-33-17-6-7-20-23(11-17)35-15-34-20;/h6-7,11-13,16H,3-5,8-10,14-15H2,1-2H3,(H,26,30);1H.
What are the key properties of 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride?
3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 519.98 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]-6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 45265272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).