5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H28N4O5 — CID 139347884

IUPAC5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C23H28N4O5/c1-27-10-8-14(9-11-27)12-20(28)25-17-7-6-16(26-23(17)30-2)15-4-3-5-18-21(15)32-19(13-31-18)22(24)29/h3-7,14,19H,8-13H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyFCCHDVUQGDOEIE-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.05
Rot. Bonds6

About 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 139347884) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID139347884
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C23H28N4O5/c1-27-10-8-14(9-11-27)12-20(28)25-17-7-6-16(26-23(17)30-2)15-4-3-5-18-21(15)32-19(13-31-18)22(24)29/h3-7,14,19H,8-13H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyFCCHDVUQGDOEIE-UHFFFAOYSA-N
XLogP2.05
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 139347884) is 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1nc(-c2cccc3c2OC(C(N)=O)CO3)ccc1NC(=O)CC1CCN(C)CC1.
What is the InChIKey of 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FCCHDVUQGDOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-27-10-8-14(9-11-27)12-20(28)25-17-7-6-16(26-23(17)30-2)15-4-3-5-18-21(15)32-19(13-31-18)22(24)29/h3-7,14,19H,8-13H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methoxy-5-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 139347884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).