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

C18H23N5O4 — CID 137271087

IUPAC6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NC3CCN(CC4CCOC4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H23N5O4/c24-18-14-7-17(23(25)26)16(8-15(14)19-11-20-18)21-13-1-4-22(5-2-13)9-12-3-6-27-10-12/h7-8,11-13,21H,1-6,9-10H2,(H,19,20,24)
InChIKeyCBZHPHVZJRTQEF-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.74
Rot. Bonds5

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

6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (PubChem CID 137271087) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
PubChem CID137271087
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NC3CCN(CC4CCOC4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C18H23N5O4/c24-18-14-7-17(23(25)26)16(8-15(14)19-11-20-18)21-13-1-4-22(5-2-13)9-12-3-6-27-10-12/h7-8,11-13,21H,1-6,9-10H2,(H,19,20,24)
InChIKeyCBZHPHVZJRTQEF-UHFFFAOYSA-N
XLogP1.74
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}

Analyze 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one (CID 137271087) is 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NC3CCN(CC4CCOC4)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
The InChIKey is CBZHPHVZJRTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c24-18-14-7-17(23(25)26)16(8-15(14)19-11-20-18)21-13-1-4-22(5-2-13)9-12-3-6-27-10-12/h7-8,11-13,21H,1-6,9-10H2,(H,19,20,24).
What are the key properties of 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one?
6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one has a molecular weight of 373.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 137271087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).