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

C27H30N2O7 — CID 54647655

IUPACN-[(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
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,27-/m0/s1
InChIKeyLBWAYGFZRYCTOK-YCEIVECKSA-N
MW494.54 g/mol
LogP2.85
Rot. Bonds8

About 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

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 (PubChem CID 54647655) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54647655
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[(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
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,27-/m0/s1
InChIKeyLBWAYGFZRYCTOK-YCEIVECKSA-N
XLogP2.85
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[(1R,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54646718
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
N-[(1S,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647725
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-[(1S,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]-2-cyclopropylacetamide
CID 54647746
N-[(1R,3S,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647894
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54647158
N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54647162
N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648310
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is LBWAYGFZRYCTOK-YCEIVECKSA-N. The full InChI is InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.54 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).