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

C27H31N3O5 — CID 23868261

IUPAC(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3
InChIInChI=1S/C27H31N3O5/c1-16-8-7-9-17(2)21(16)29-24(33)22-27-13-12-26(3,35-27)19(20(27)25(34)30(22)14-15-31)23(32)28-18-10-5-4-6-11-18/h4-11,19-20,22,31H,12-15H2,1-3H3,(H,28,32)(H,29,33)/t19-,20+,22?,26+,27?/m1/s1
InChIKeyBIXREWNDXBIXTR-PIGPAIOUSA-N
MW477.56 g/mol
LogP2.64
Rot. Bonds6

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

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23868261) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23868261
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1cccc(C)c1NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3
InChIInChI=1S/C27H31N3O5/c1-16-8-7-9-17(2)21(16)29-24(33)22-27-13-12-26(3,35-27)19(20(27)25(34)30(22)14-15-31)23(32)28-18-10-5-4-6-11-18/h4-11,19-20,22,31H,12-15H2,1-3H3,(H,28,32)(H,29,33)/t19-,20+,22?,26+,27?/m1/s1
InChIKeyBIXREWNDXBIXTR-PIGPAIOUSA-N
XLogP2.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952254
(5R,6S,7S)-2-N-butyl-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924172
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924398
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980691
(5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980674
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924412
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952679
(5R,6R,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924822
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811637
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811294
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896537

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868261) is (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12O3.
What is the InChIKey of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BIXREWNDXBIXTR-PIGPAIOUSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-8-7-9-17(2)21(16)29-24(33)22-27-13-12-26(3,35-27)19(20(27)25(34)30(22)14-15-31)23(32)28-18-10-5-4-6-11-18/h4-11,19-20,22,31H,12-15H2,1-3H3,(H,28,32)(H,29,33)/t19-,20+,22?,26+,27?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 477.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23868261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).