(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

C27H37N3O5 — CID 23924822

IUPAC(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
SMILESC[C@]12CCC3(O1)C(C(=O)NC1CCCCC1)N(CCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C27H37N3O5/c1-26-14-15-27(35-26)21(20(26)23(32)28-18-10-4-2-5-11-18)25(34)30(16-8-9-17-31)22(27)24(33)29-19-12-6-3-7-13-19/h2,4-5,10-11,19-22,31H,3,6-9,12-17H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22?,26+,27?/m0/s1
InChIKeyZSVDFAIEXRUSCJ-SKBQQAGXSA-N
MW483.61 g/mol
LogP2.61
Rot. Bonds8

About (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

(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 (PubChem CID 23924822) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23924822
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(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
SMILESC[C@]12CCC3(O1)C(C(=O)NC1CCCCC1)N(CCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C27H37N3O5/c1-26-14-15-27(35-26)21(20(26)23(32)28-18-10-4-2-5-11-18)25(34)30(16-8-9-17-31)22(27)24(33)29-19-12-6-3-7-13-19/h2,4-5,10-11,19-22,31H,3,6-9,12-17H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22?,26+,27?/m0/s1
InChIKeyZSVDFAIEXRUSCJ-SKBQQAGXSA-N
XLogP2.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-(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)-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,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,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-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924172
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869474
(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
(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755291
(5R,6S,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924385
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-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 23753864
(5R,6R,7R)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952611

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3(O1)C(C(=O)NC1CCCCC1)N(CCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZSVDFAIEXRUSCJ-SKBQQAGXSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-26-14-15-27(35-26)21(20(26)23(32)28-18-10-4-2-5-11-18)25(34)30(16-8-9-17-31)22(27)24(33)29-19-12-6-3-7-13-19/h2,4-5,10-11,19-22,31H,3,6-9,12-17H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22?,26+,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.61 g/mol, XLogP of 2.61, 8 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-cyclohexyl-3-(4-hydroxybutyl)-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 23924822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).