N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide

C25H32N2O5 — CID 135102669

IUPACN-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cc(C)oc4C)[C@H]4CC[C@]3(C2)O4)c1OC
InChIInChI=1S/C25H32N2O5/c1-15-10-18(16(2)31-15)24(28)26-11-19-20-13-27(14-25(20)9-8-21(19)32-25)12-17-6-5-7-22(29-3)23(17)30-4/h5-7,10,19-21H,8-9,11-14H2,1-4H3,(H,26,28)/t19-,20+,21+,25+/m0/s1
InChIKeyLYKAOVAQPKHPGQ-UWHHFBIGSA-N
MW440.54 g/mol
LogP3.32
Rot. Bonds7

About N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide

N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 135102669) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID135102669
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cc(C)oc4C)[C@H]4CC[C@]3(C2)O4)c1OC
InChIInChI=1S/C25H32N2O5/c1-15-10-18(16(2)31-15)24(28)26-11-19-20-13-27(14-25(20)9-8-21(19)32-25)12-17-6-5-7-22(29-3)23(17)30-4/h5-7,10,19-21H,8-9,11-14H2,1-4H3,(H,26,28)/t19-,20+,21+,25+/m0/s1
InChIKeyLYKAOVAQPKHPGQ-UWHHFBIGSA-N
XLogP3.32
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide with MolForge

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Related Compounds

2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155504049
1-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]imidazole-4-carboxamide
CID 155509544
N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155492521
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
5-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 169413182
N-[[(1S,5S,6R,7R)-3-[(4-methoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-phenylacetamide
CID 154823464
3-methoxy-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155499617
2-ethyl-N-[[(1S,5S,6R,7R)-3-(1H-imidazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494715
3-methyl-N-[[(1S,5S,6R,7R)-3-[(2-methyl-3-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 154820693
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide;formic acid
CID 171712304

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide (CID 135102669) is N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide is COc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cc(C)oc4C)[C@H]4CC[C@]3(C2)O4)c1OC.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is LYKAOVAQPKHPGQ-UWHHFBIGSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15-10-18(16(2)31-15)24(28)26-11-19-20-13-27(14-25(20)9-8-21(19)32-25)12-17-6-5-7-22(29-3)23(17)30-4/h5-7,10,19-21H,8-9,11-14H2,1-4H3,(H,26,28)/t19-,20+,21+,25+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2,3-dimethoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 135102669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).