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

C22H29N3O6 — CID 23783105

IUPAC(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H29N3O6/c1-4-13(11-26)25-18(20(28)24-12-5-7-14(30-3)8-6-12)22-10-9-15(31-22)16(19(27)23-2)17(22)21(25)29/h5-8,13,15-18,26H,4,9-11H2,1-3H3,(H,23,27)(H,24,28)/t13-,15+,16-,17-,18?,22?/m0/s1
InChIKeyQJEIWRSZTKBWQZ-FOAFPRPYSA-N
MW431.49 g/mol
LogP0.53
Rot. Bonds7

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

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783105) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-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)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783105
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H29N3O6/c1-4-13(11-26)25-18(20(28)24-12-5-7-14(30-3)8-6-12)22-10-9-15(31-22)16(19(27)23-2)17(22)21(25)29/h5-8,13,15-18,26H,4,9-11H2,1-3H3,(H,23,27)(H,24,28)/t13-,15+,16-,17-,18?,22?/m0/s1
InChIKeyQJEIWRSZTKBWQZ-FOAFPRPYSA-N
XLogP0.53
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866590
(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
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982913
(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924817
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980133
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952541
ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871317
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753586
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090171
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896699
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840091
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870463

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-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)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783105) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-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)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-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)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC2(O3)C1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is QJEIWRSZTKBWQZ-FOAFPRPYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-4-13(11-26)25-18(20(28)24-12-5-7-14(30-3)8-6-12)22-10-9-15(31-22)16(19(27)23-2)17(22)21(25)29/h5-8,13,15-18,26H,4,9-11H2,1-3H3,(H,23,27)(H,24,28)/t13-,15+,16-,17-,18?,22?/m0/s1.
What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 431.49 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).