N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

C22H25N3O5 — CID 54646004

IUPACN-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19+,21-/m0/s1
InChIKeyIUZUJTQXZTXMFN-RWCSOYMTSA-N
MW411.46 g/mol
LogP1.81
Rot. Bonds5

About N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (PubChem CID 54646004) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
PubChem CID54646004
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESCN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19+,21-/m0/s1
InChIKeyIUZUJTQXZTXMFN-RWCSOYMTSA-N
XLogP1.81
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (CID 54646004) is N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1.
What is the InChIKey of N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The InChIKey is IUZUJTQXZTXMFN-RWCSOYMTSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19+,21-/m0/s1.
What are the key properties of N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).