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

C25H28N2O7 — CID 46903366

IUPACN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C25H28N2O7/c1-2-7-26-23(29)11-16-10-18-17-9-15(4-6-19(17)34-24(18)22(12-28)33-16)27-25(30)14-3-5-20-21(8-14)32-13-31-20/h3-6,8-9,16,18,22,24,28H,2,7,10-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22+,24+/m0/s1
InChIKeyOHOZGQQLICNLRJ-IGSZLMQBSA-N
MW468.51 g/mol
LogP2.58
Rot. Bonds7

About N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)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-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46903366) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID46903366
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC NameN-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESCCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C25H28N2O7/c1-2-7-26-23(29)11-16-10-18-17-9-15(4-6-19(17)34-24(18)22(12-28)33-16)27-25(30)14-3-5-20-21(8-14)32-13-31-20/h3-6,8-9,16,18,22,24,28H,2,7,10-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22+,24+/m0/s1
InChIKeyOHOZGQQLICNLRJ-IGSZLMQBSA-N
XLogP2.58
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)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-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CID 46903366) is N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)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-(propylamino)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-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1.
What is the InChIKey of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OHOZGQQLICNLRJ-IGSZLMQBSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-2-7-26-23(29)11-16-10-18-17-9-15(4-6-19(17)34-24(18)22(12-28)33-16)27-25(30)14-3-5-20-21(8-14)32-13-31-20/h3-6,8-9,16,18,22,24,28H,2,7,10-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22+,24+/m0/s1.
What are the key properties of N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)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-(propylamino)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 468.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)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 46903366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).