N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide

C25H31N3O2 — CID 154817901

IUPACN-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
SMILESCc1ccc(CN2C[C@@H]3[C@H](CNC(=O)CCc4ccncc4)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C25H31N3O2/c1-18-2-4-20(5-3-18)15-28-16-22-21(23-8-11-25(22,17-28)30-23)14-27-24(29)7-6-19-9-12-26-13-10-19/h2-5,9-10,12-13,21-23H,6-8,11,14-17H2,1H3,(H,27,29)/t21-,22+,23+,25+/m0/s1
InChIKeyRNOUOMYXFIUBHB-XJTUCQONSA-N
MW405.54 g/mol
LogP3.12
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide

N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide (PubChem CID 154817901) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
PubChem CID154817901
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
SMILESCc1ccc(CN2C[C@@H]3[C@H](CNC(=O)CCc4ccncc4)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C25H31N3O2/c1-18-2-4-20(5-3-18)15-28-16-22-21(23-8-11-25(22,17-28)30-23)14-27-24(29)7-6-19-9-12-26-13-10-19/h2-5,9-10,12-13,21-23H,6-8,11,14-17H2,1H3,(H,27,29)/t21-,22+,23+,25+/m0/s1
InChIKeyRNOUOMYXFIUBHB-XJTUCQONSA-N
XLogP3.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide with MolForge

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Related Compounds

2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
N-[[(1S,5S,6R,7R)-3-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
CID 155940343
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 154817906
2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 169420427
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
formic acid;N-[[(1S,5S,6R,7R)-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 163334516
N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
CID 154819241
formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
N-[[(1S,5S,6R,7R)-3-[(5-chlorofuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 169419841

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide (CID 154817901) is N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide is Cc1ccc(CN2C[C@@H]3[C@H](CNC(=O)CCc4ccncc4)[C@H]4CC[C@]3(C2)O4)cc1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide?
The InChIKey is RNOUOMYXFIUBHB-XJTUCQONSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-2-4-20(5-3-18)15-28-16-22-21(23-8-11-25(22,17-28)30-23)14-27-24(29)7-6-19-9-12-26-13-10-19/h2-5,9-10,12-13,21-23H,6-8,11,14-17H2,1H3,(H,27,29)/t21-,22+,23+,25+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide?
N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide has a molecular weight of 405.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 154817901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).