4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen

C23H25N3O4 — CID 161257292

IUPAC4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
SMILESNC(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H19N3O4.3H2/c24-21(27)15-3-1-14(2-4-15)16-5-8-20(25-12-16)26-22(28)23(9-10-23)17-6-7-18-19(11-17)30-13-29-18;;;/h1-8,11-12H,9-10,13H2,(H2,24,27)(H,25,26,28);3*1H
InChIKeyVCBZFMJEBIFCDI-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.98
Rot. Bonds5

About 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen

4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen (PubChem CID 161257292) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
PubChem CID161257292
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
SMILESNC(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H19N3O4.3H2/c24-21(27)15-3-1-14(2-4-15)16-5-8-20(25-12-16)26-22(28)23(9-10-23)17-6-7-18-19(11-17)30-13-29-18;;;/h1-8,11-12H,9-10,13H2,(H2,24,27)(H,25,26,28);3*1H
InChIKeyVCBZFMJEBIFCDI-UHFFFAOYSA-N
XLogP3.98
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-(3-hydroxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159388844
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678732
1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272515
1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166214
1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272539
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
CID 59256117
N-(6-amino-3-pyridinyl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 70937866
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(2-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159596366
N-(5-phenyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 75493566
N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157237884
6-[[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutanecarbonyl]amino]pyridine-3-carboxamide
CID 67987851
1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen?
The IUPAC name of 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen (CID 161257292) is 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen.
What is the SMILES notation for 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen?
The canonical SMILES for 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen is NC(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen?
The InChIKey is VCBZFMJEBIFCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4.3H2/c24-21(27)15-3-1-14(2-4-15)16-5-8-20(25-12-16)26-22(28)23(9-10-23)17-6-7-18-19(11-17)30-13-29-18;;;/h1-8,11-12H,9-10,13H2,(H2,24,27)(H,25,26,28);3*1H.
What are the key properties of 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen?
4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen has a molecular weight of 407.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen is sourced from PubChem (CID 161257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).