5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide

C32H33ClN4O5 — CID 122182047

IUPAC5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C32H33ClN4O5/c1-19(38)37-17-22-3-6-25(37)12-23(9-22)24-13-26(32(39)36-15-20-4-7-28(40-2)27(33)10-20)31(35-16-24)34-14-21-5-8-29-30(11-21)42-18-41-29/h4-5,7-11,13,16,22,25H,3,6,12,14-15,17-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,25+/m0/s1
InChIKeyGDOLGSKDRGJCRN-WIOPSUGQSA-N
MW589.09 g/mol
LogP5.43
Rot. Bonds8

About 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide

5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 122182047) has the molecular formula C32H33ClN4O5 and a molecular weight of 589.09 g/mol. Its IUPAC name is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID122182047
Molecular FormulaC32H33ClN4O5
Molecular Weight589.09 g/mol
Exact Mass588.21
IUPAC Name5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C32H33ClN4O5/c1-19(38)37-17-22-3-6-25(37)12-23(9-22)24-13-26(32(39)36-15-20-4-7-28(40-2)27(33)10-20)31(35-16-24)34-14-21-5-8-29-30(11-21)42-18-41-29/h4-5,7-11,13,16,22,25H,3,6,12,14-15,17-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,25+/m0/s1
InChIKeyGDOLGSKDRGJCRN-WIOPSUGQSA-N
XLogP5.43
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-[1-(4-chlorophenyl)propan-2-yl]-4-(2,6-dimethoxypyridin-3-yl)pyrimidine-5-carboxamide
CID 25218731
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
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-isopropylamino-nicotinamide
CID 44403474
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-cyclobutylamino-nicotinamide
CID 44403480
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-isobutylamino-nicotinamide
CID 44403487
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-(cyclopropylmethyl-amino)-nicotinamide
CID 44403493
N-(1-benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-(2-isopropoxyethylamino)nicotinamide
CID 44403523
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-(3-isopropoxy-propylamino)-nicotinamide
CID 44403524
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-{[(R)-1-(tetrahydro-furan-2-yl)methyl]-amino}-nicotinamide
CID 44403528
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-propan-2-yloxyethylamino)-5-pyridin-4-ylpyridine-3-carboxamide
CID 44403539
5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 122182045
5-(3-acetamido-3-methylbut-1-ynyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 122182189

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 122182047) is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is GDOLGSKDRGJCRN-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H33ClN4O5/c1-19(38)37-17-22-3-6-25(37)12-23(9-22)24-13-26(32(39)36-15-20-4-7-28(40-2)27(33)10-20)31(35-16-24)34-14-21-5-8-29-30(11-21)42-18-41-29/h4-5,7-11,13,16,22,25H,3,6,12,14-15,17-18H2,1-2H3,(H,34,35)(H,36,39)/t22-,25+/m0/s1.
What are the key properties of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide?
5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 589.09 g/mol, XLogP of 5.43, 8 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]-2-(1,3-benzodioxol-5-ylmethylamino)-N-[(3-chloro-4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 122182047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).