(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H37N3O5 — CID 99756478

IUPAC(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O5/c1-17(2)14-16-31-24(26(33)30-18-7-5-4-6-8-18)28-15-13-21(36-28)22(23(28)27(31)34)25(32)29-19-9-11-20(35-3)12-10-19/h9-13,15,17-18,21-24H,4-8,14,16H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-,24-,28-/m1/s1
InChIKeyFPYPRPRFPFDSSP-ZTCQUFLUSA-N
MW495.62 g/mol
LogP3.28
Rot. Bonds8

About (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756478) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99756478
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O5/c1-17(2)14-16-31-24(26(33)30-18-7-5-4-6-8-18)28-15-13-21(36-28)22(23(28)27(31)34)25(32)29-19-9-11-20(35-3)12-10-19/h9-13,15,17-18,21-24H,4-8,14,16H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-,24-,28-/m1/s1
InChIKeyFPYPRPRFPFDSSP-ZTCQUFLUSA-N
XLogP3.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421476
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756500
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753079
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155826
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435322
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207
(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753012
2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 24789633
(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049266
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100625831
(1S,5S,7R)-3-butan-2-yl-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164632083
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751359

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756478) is (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is FPYPRPRFPFDSSP-ZTCQUFLUSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-17(2)14-16-31-24(26(33)30-18-7-5-4-6-8-18)28-15-13-21(36-28)22(23(28)27(31)34)25(32)29-19-9-11-20(35-3)12-10-19/h9-13,15,17-18,21-24H,4-8,14,16H2,1-3H3,(H,29,32)(H,30,33)/t21-,22-,23-,24-,28-/m1/s1.
What are the key properties of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).