3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione

C26H28N6O6 — CID 22923556

IUPAC3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H28N6O6/c1-4-9-30-21-6-5-17(32(35)36)12-19(21)25(33)31(26(30)34)16-7-10-29(11-8-16)24-18-13-22(37-2)23(38-3)14-20(18)27-15-28-24/h5-6,12-16H,4,7-11H2,1-3H3
InChIKeyNGYGPWRHBNYBOC-UHFFFAOYSA-N
MW520.55 g/mol
LogP3.28
Rot. Bonds7

About 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione

3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione (PubChem CID 22923556) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione
PubChem CID22923556
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione
SMILESCCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H28N6O6/c1-4-9-30-21-6-5-17(32(35)36)12-19(21)25(33)31(26(30)34)16-7-10-29(11-8-16)24-18-13-22(37-2)23(38-3)14-20(18)27-15-28-24/h5-6,12-16H,4,7-11H2,1-3H3
InChIKeyNGYGPWRHBNYBOC-UHFFFAOYSA-N
XLogP3.28
TPSA134.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?
The IUPAC name of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione (CID 22923556) is 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione is CCCn1c(=O)n(C2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?
The InChIKey is NGYGPWRHBNYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-4-9-30-21-6-5-17(32(35)36)12-19(21)25(33)31(26(30)34)16-7-10-29(11-8-16)24-18-13-22(37-2)23(38-3)14-20(18)27-15-28-24/h5-6,12-16H,4,7-11H2,1-3H3.
What are the key properties of 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione?
3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione has a molecular weight of 520.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-propylquinazoline-2,4-dione is sourced from PubChem (CID 22923556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).