6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one

C18H22N4O5 — CID 137257777

IUPAC6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(OCC4CCOC4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H22N4O5/c23-18-14-7-17(22(24)25)16(8-15(14)19-11-20-18)21-4-1-13(2-5-21)27-10-12-3-6-26-9-12/h7-8,11-13H,1-6,9-10H2,(H,19,20,23)
InChIKeyAIPSJTMYUJFEDV-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.85
Rot. Bonds5

About 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one

6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one (PubChem CID 137257777) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
PubChem CID137257777
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(OCC4CCOC4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H22N4O5/c23-18-14-7-17(22(24)25)16(8-15(14)19-11-20-18)21-4-1-13(2-5-21)27-10-12-3-6-26-9-12/h7-8,11-13H,1-6,9-10H2,(H,19,20,23)
InChIKeyAIPSJTMYUJFEDV-UHFFFAOYSA-N
XLogP1.85
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one (CID 137257777) is 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCC(OCC4CCOC4)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one?
The InChIKey is AIPSJTMYUJFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c23-18-14-7-17(22(24)25)16(8-15(14)19-11-20-18)21-4-1-13(2-5-21)27-10-12-3-6-26-9-12/h7-8,11-13H,1-6,9-10H2,(H,19,20,23).
What are the key properties of 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one?
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one has a molecular weight of 374.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137257777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).