(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide

C20H29N3O2 — CID 154823684

IUPAC(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C20H29N3O2/c1-13-7-14(2)9-15(8-13)21-19(24)23-11-17-16(10-22(3)4)18-5-6-20(17,12-23)25-18/h7-9,16-18H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyNFDRWWGUUQAZES-JRBPQWBISA-N
MW343.47 g/mol
LogP2.88
Rot. Bonds3

About (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide

(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide (PubChem CID 154823684) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
PubChem CID154823684
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C20H29N3O2/c1-13-7-14(2)9-15(8-13)21-19(24)23-11-17-16(10-22(3)4)18-5-6-20(17,12-23)25-18/h7-9,16-18H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1
InChIKeyNFDRWWGUUQAZES-JRBPQWBISA-N
XLogP2.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
CID 154822380
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 155509758
(2-amino-1,3-thiazol-4-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163307919
(2-amino-1,3-thiazol-5-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 164698357
[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 162636233
(3-chloro-4-ethoxyphenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154817696
(2,3-dichlorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone;formic acid
CID 163338129
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;formic acid
CID 163334271
3-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
CID 172663081
[2-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 135091437

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide (CID 154823684) is (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide is Cc1cc(C)cc(NC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1.
What is the InChIKey of (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide?
The InChIKey is NFDRWWGUUQAZES-JRBPQWBISA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13-7-14(2)9-15(8-13)21-19(24)23-11-17-16(10-22(3)4)18-5-6-20(17,12-23)25-18/h7-9,16-18H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+,18+,20+/m0/s1.
What are the key properties of (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide?
(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide is sourced from PubChem (CID 154823684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).