N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide

C26H24N4O4 — CID 164626106

IUPACN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1
InChIInChI=1S/C26H24N4O4/c1-26(2,3)25(32)29-23-9-6-18(12-27-23)17-5-7-20-19(11-17)24(31)30(14-28-20)13-16-4-8-21-22(10-16)34-15-33-21/h4-12,14H,13,15H2,1-3H3,(H,27,29,32)
InChIKeyLKCMGCIEMANWTC-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.22
Rot. Bonds4

About N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 164626106) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID164626106
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1
InChIInChI=1S/C26H24N4O4/c1-26(2,3)25(32)29-23-9-6-18(12-27-23)17-5-7-20-19(11-17)24(31)30(14-28-20)13-16-4-8-21-22(10-16)34-15-33-21/h4-12,14H,13,15H2,1-3H3,(H,27,29,32)
InChIKeyLKCMGCIEMANWTC-UHFFFAOYSA-N
XLogP4.22
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 164626106) is N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(-c2ccc3ncn(Cc4ccc5c(c4)OCO5)c(=O)c3c2)cn1.
What is the InChIKey of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is LKCMGCIEMANWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-26(2,3)25(32)29-23-9-6-18(12-27-23)17-5-7-20-19(11-17)24(31)30(14-28-20)13-16-4-8-21-22(10-16)34-15-33-21/h4-12,14H,13,15H2,1-3H3,(H,27,29,32).
What are the key properties of N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 456.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-6-yl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164626106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).