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

C33H35ClN4O4 — CID 122182046

IUPAC5-[(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
SMILESCOc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
InChIInChI=1S/C33H35ClN4O4/c1-20(39)38-19-23-4-7-27(38)14-25(11-23)26-15-28(33(40)37-17-21-5-8-30(41-2)29(34)12-21)32(36-18-26)35-16-22-3-6-24-9-10-42-31(24)13-22/h3,5-6,8,11-13,15,18,23,27H,4,7,9-10,14,16-17,19H2,1-2H3,(H,35,36)(H,37,40)/t23-,27+/m0/s1
InChIKeyCDFLQKRRMHGIEK-WNCULLNHSA-N
MW587.12 g/mol
LogP5.63
Rot. Bonds8

About 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

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 (PubChem CID 122182046) has the molecular formula C33H35ClN4O4 and a molecular weight of 587.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID122182046
Molecular FormulaC33H35ClN4O4
Molecular Weight587.12 g/mol
Exact Mass586.23
IUPAC Name5-[(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
SMILESCOc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
InChIInChI=1S/C33H35ClN4O4/c1-20(39)38-19-23-4-7-27(38)14-25(11-23)26-15-28(33(40)37-17-21-5-8-30(41-2)29(34)12-21)32(36-18-26)35-16-22-3-6-24-9-10-42-31(24)13-22/h3,5-6,8,11-13,15,18,23,27H,4,7,9-10,14,16-17,19H2,1-2H3,(H,35,36)(H,37,40)/t23-,27+/m0/s1
InChIKeyCDFLQKRRMHGIEK-WNCULLNHSA-N
XLogP5.63
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[(3-chloro-4-methoxyphenyl)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-[(3-chloro-4-methoxyphenyl)methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide (CID 122182046) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl.
What is the InChIKey of 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?
The InChIKey is CDFLQKRRMHGIEK-WNCULLNHSA-N. The full InChI is InChI=1S/C33H35ClN4O4/c1-20(39)38-19-23-4-7-27(38)14-25(11-23)26-15-28(33(40)37-17-21-5-8-30(41-2)29(34)12-21)32(36-18-26)35-16-22-3-6-24-9-10-42-31(24)13-22/h3,5-6,8,11-13,15,18,23,27H,4,7,9-10,14,16-17,19H2,1-2H3,(H,35,36)(H,37,40)/t23-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.12 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(3-chloro-4-methoxyphenyl)methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 122182046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).