(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H31N3O5 — CID 23952754

IUPAC(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H31N3O5/c1-5-14(11-27)26-19(21(29)25-18-12(2)7-6-8-13(18)3)23-10-9-15(31-23)16(20(28)24-4)17(23)22(26)30/h6-8,14-17,19,27H,5,9-11H2,1-4H3,(H,24,28)(H,25,29)/t14?,15-,16+,17+,19?,23?/m1/s1
InChIKeyCZDUOQSDUYMPDH-CYRZHIFZSA-N
MW429.52 g/mol
LogP1.13
Rot. Bonds6

About (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952754) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23952754
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C23H31N3O5/c1-5-14(11-27)26-19(21(29)25-18-12(2)7-6-8-13(18)3)23-10-9-15(31-23)16(20(28)24-4)17(23)22(26)30/h6-8,14-17,19,27H,5,9-11H2,1-4H3,(H,24,28)(H,25,29)/t14?,15-,16+,17+,19?,23?/m1/s1
InChIKeyCZDUOQSDUYMPDH-CYRZHIFZSA-N
XLogP1.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952754) is (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is CZDUOQSDUYMPDH-CYRZHIFZSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-14(11-27)26-19(21(29)25-18-12(2)7-6-8-13(18)3)23-10-9-15(31-23)16(20(28)24-4)17(23)22(26)30/h6-8,14-17,19,27H,5,9-11H2,1-4H3,(H,24,28)(H,25,29)/t14?,15-,16+,17+,19?,23?/m1/s1.
What are the key properties of (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).