5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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

C34H36N4O5 — CID 122182043

IUPAC5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
InChIInChI=1S/C34H36N4O5/c1-21(39)38-19-23-7-9-27(38)14-25(12-23)26-15-29(34(40)37-18-28-20-42-30-4-2-3-5-31(30)43-28)33(36-17-26)35-16-22-6-8-24-10-11-41-32(24)13-22/h2-6,8,12-13,15,17,23,27-28H,7,9-11,14,16,18-20H2,1H3,(H,35,36)(H,37,40)/t23-,27+,28-/m0/s1
InChIKeyYAIYAMAFXPLZQQ-LBNPDIFZSA-N
MW580.69 g/mol
LogP4.61
Rot. Bonds7

About 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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 122182043) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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 CID122182043
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
InChIInChI=1S/C34H36N4O5/c1-21(39)38-19-23-7-9-27(38)14-25(12-23)26-15-29(34(40)37-18-28-20-42-30-4-2-3-5-31(30)43-28)33(36-17-26)35-16-22-6-8-24-10-11-41-32(24)13-22/h2-6,8,12-13,15,17,23,27-28H,7,9-11,14,16,18-20H2,1H3,(H,35,36)(H,37,40)/t23-,27+,28-/m0/s1
InChIKeyYAIYAMAFXPLZQQ-LBNPDIFZSA-N
XLogP4.61
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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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Related Compounds

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
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyridine-3-carboxamide
CID 122180027
5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
CID 122182046
(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658246
(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658250
(2R)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2,4-dimethyl-2-(morpholin-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 126483136
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-propan-2-yloxyethylamino)-5-pyridin-4-ylpyridine-3-carboxamide
CID 44403539
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide
CID 122180017
5-(2-chloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide
CID 122180021
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-morpholin-4-ylpyridine-3-carboxamide
CID 122180022
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxamide
CID 122180023
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide
CID 122180024

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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 122182043) is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2.
What is the InChIKey of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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 YAIYAMAFXPLZQQ-LBNPDIFZSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-21(39)38-19-23-7-9-27(38)14-25(12-23)26-15-29(34(40)37-18-28-20-42-30-4-2-3-5-31(30)43-28)33(36-17-26)35-16-22-6-8-24-10-11-41-32(24)13-22/h2-6,8,12-13,15,17,23,27-28H,7,9-11,14,16,18-20H2,1H3,(H,35,36)(H,37,40)/t23-,27+,28-/m0/s1.
What are the key properties of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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)-6-acetyl-6-azabicyclo[3.2.2]non-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 580.69 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-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 122182043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).