5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

C33H34N4O5 — CID 122180026

IUPAC5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
SMILESCC(=O)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIInChI=1S/C33H34N4O5/c1-20(38)37-25-8-9-26(37)14-23(13-25)24-15-28(33(39)36-18-27-19-41-29-4-2-3-5-30(29)42-27)32(35-17-24)34-16-21-6-7-22-10-11-40-31(22)12-21/h2-7,12-13,15,17,25-27H,8-11,14,16,18-19H2,1H3,(H,34,35)(H,36,39)/t25-,26+,27-/m0/s1
InChIKeyUZJCBPUZLIMFRR-VJGNERBWSA-N
MW566.66 g/mol
LogP4.36
Rot. Bonds7

About 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide

5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide (PubChem CID 122180026) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
PubChem CID122180026
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
SMILESCC(=O)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2
InChIInChI=1S/C33H34N4O5/c1-20(38)37-25-8-9-26(37)14-23(13-25)24-15-28(33(39)36-18-27-19-41-29-4-2-3-5-30(29)42-27)32(35-17-24)34-16-21-6-7-22-10-11-40-31(22)12-21/h2-7,12-13,15,17,25-27H,8-11,14,16,18-19H2,1H3,(H,34,35)(H,36,39)/t25-,26+,27-/m0/s1
InChIKeyUZJCBPUZLIMFRR-VJGNERBWSA-N
XLogP4.36
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The IUPAC name of 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide (CID 122180026) is 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide is CC(=O)N1[C@@H]2CC[C@H]1C=C(c1cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c1)C2.
What is the InChIKey of 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
The InChIKey is UZJCBPUZLIMFRR-VJGNERBWSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-20(38)37-25-8-9-26(37)14-23(13-25)24-15-28(33(39)36-18-27-19-41-29-4-2-3-5-30(29)42-27)32(35-17-24)34-16-21-6-7-22-10-11-40-31(22)12-21/h2-7,12-13,15,17,25-27H,8-11,14,16,18-19H2,1H3,(H,34,35)(H,36,39)/t25-,26+,27-/m0/s1.
What are the key properties of 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide?
5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-8-acetyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 122180026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).