2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C29H29N3O7 — CID 54646812

IUPAC2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O7/c33-15-26-29-22(12-20(38-26)13-27(34)31-14-18-1-3-24-25(9-18)37-16-36-24)21-11-19(2-4-23(21)39-29)32-28(35)10-17-5-7-30-8-6-17/h1-9,11,20,22,26,29,33H,10,12-16H2,(H,31,34)(H,32,35)/t20-,22-,26+,29+/m0/s1
InChIKeyUEBBFDAUYMCGAV-PEWLRQCJSA-N
MW531.57 g/mol
LogP2.69
Rot. Bonds8

About 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 54646812) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID54646812
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O7/c33-15-26-29-22(12-20(38-26)13-27(34)31-14-18-1-3-24-25(9-18)37-16-36-24)21-11-19(2-4-23(21)39-29)32-28(35)10-17-5-7-30-8-6-17/h1-9,11,20,22,26,29,33H,10,12-16H2,(H,31,34)(H,32,35)/t20-,22-,26+,29+/m0/s1
InChIKeyUEBBFDAUYMCGAV-PEWLRQCJSA-N
XLogP2.69
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide with MolForge

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Related Compounds

N-[(1S,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647655
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648809
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647174
N-[(1R,3R,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54646696
2-[(1R,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 71759197
2-[(1S,3S,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54646251
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
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54647217
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54646825
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54646824
2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 54646226
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 54646154

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 54646812) is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is UEBBFDAUYMCGAV-PEWLRQCJSA-N. The full InChI is InChI=1S/C29H29N3O7/c33-15-26-29-22(12-20(38-26)13-27(34)31-14-18-1-3-24-25(9-18)37-16-36-24)21-11-19(2-4-23(21)39-29)32-28(35)10-17-5-7-30-8-6-17/h1-9,11,20,22,26,29,33H,10,12-16H2,(H,31,34)(H,32,35)/t20-,22-,26+,29+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 531.57 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 54646812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).