N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

C28H27N3O7 — CID 54646621

About N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54646621) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 54646621
• Molecular Formula: C28H27N3O7
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1
• InChI: InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m0/s1
• InChIKey: PHEIPYKARIAFSI-ZTUCRWOVSA-N
• XLogP: 2.76
• TPSA: 128.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CID 54646621) is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NCc1cccnc1.

What is the InChIKey of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is PHEIPYKARIAFSI-ZTUCRWOVSA-N. The full InChI is InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m0/s1.

What are the key properties of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?

N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54646621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).