[(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

C23H31N3O2 — CID 162636233

IUPAC[(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
SMILESCc1c(C(=O)N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n(C)c2c(C)cccc12
InChIInChI=1S/C23H31N3O2/c1-14-7-6-8-16-15(2)21(25(5)20(14)16)22(27)26-12-18-17(11-24(3)4)19-9-10-23(18,13-26)28-19/h6-8,17-19H,9-13H2,1-5H3/t17-,18+,19+,23+/m1/s1
InChIKeyDXUXNSSVCZERTF-XQQXVUDOSA-N
MW381.52 g/mol
LogP2.98
Rot. Bonds3

About [(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

[(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 (PubChem CID 162636233) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162636233
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[(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
SMILESCc1c(C(=O)N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n(C)c2c(C)cccc12
InChIInChI=1S/C23H31N3O2/c1-14-7-6-8-16-15(2)21(25(5)20(14)16)22(27)26-12-18-17(11-24(3)4)19-9-10-23(18,13-26)28-19/h6-8,17-19H,9-13H2,1-5H3/t17-,18+,19+,23+/m1/s1
InChIKeyDXUXNSSVCZERTF-XQQXVUDOSA-N
XLogP2.98
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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-methyl-2-phenylpropan-1-one
CID 155492968
2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
CID 162636179
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
(2,3-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
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-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
(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
(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1c(C(=O)N2C[C@H]3[C@@H](CN(C)C)[C@@H]4CC[C@@]3(C2)O4)n(C)c2c(C)cccc12.
What is the InChIKey of [(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?
The InChIKey is DXUXNSSVCZERTF-XQQXVUDOSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-14-7-6-8-16-15(2)21(25(5)20(14)16)22(27)26-12-18-17(11-24(3)4)19-9-10-23(18,13-26)28-19/h6-8,17-19H,9-13H2,1-5H3/t17-,18+,19+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 381.52 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162636233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).