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

C22H29N3O5 — CID 23783065

IUPAC(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@H]1O3
InChIInChI=1S/C22H29N3O5/c1-12-5-6-13(2)14(11-12)24-20(28)18-22-8-7-15(30-22)16(19(27)23-3)17(22)21(29)25(18)9-4-10-26/h5-6,11,15-18,26H,4,7-10H2,1-3H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1
InChIKeyWWBRCANVAPVNTR-QRQVBILGSA-N
MW415.49 g/mol
LogP0.74
Rot. Bonds6

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

(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783065) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783065
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@H]1O3
InChIInChI=1S/C22H29N3O5/c1-12-5-6-13(2)14(11-12)24-20(28)18-22-8-7-15(30-22)16(19(27)23-3)17(22)21(29)25(18)9-4-10-26/h5-6,11,15-18,26H,4,7-10H2,1-3H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1
InChIKeyWWBRCANVAPVNTR-QRQVBILGSA-N
XLogP0.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-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

(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753463
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952571
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868516
(5R,6R,7R)-2-N-tert-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080592
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982176
(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091185
(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
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953236
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25076839
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924778
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952214
(5R,6R,7R)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896849

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783065) is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@H]1O3.
What is the InChIKey of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WWBRCANVAPVNTR-QRQVBILGSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-12-5-6-13(2)14(11-12)24-20(28)18-22-8-7-15(30-22)16(19(27)23-3)17(22)21(29)25(18)9-4-10-26/h5-6,11,15-18,26H,4,7-10H2,1-3H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1.
What are the key properties of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 415.49 g/mol, XLogP of 0.74, 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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).