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

C27H35N3O5 — CID 100621012

IUPAC(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O5/c1-16-9-10-19(15-17(16)2)29-24(31)21-20-11-12-27(35-20)22(21)26(33)30(13-14-34-3)23(27)25(32)28-18-7-5-4-6-8-18/h9-12,15,18,20-23H,4-8,13-14H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-,22-,23+,27+/m1/s1
InChIKeyOLLUCAONWRRCBA-VJOZHJGUSA-N
MW481.59 g/mol
LogP2.49
Rot. Bonds7

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

(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100621012) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100621012
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O5/c1-16-9-10-19(15-17(16)2)29-24(31)21-20-11-12-27(35-20)22(21)26(33)30(13-14-34-3)23(27)25(32)28-18-7-5-4-6-8-18/h9-12,15,18,20-23H,4-8,13-14H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-,22-,23+,27+/m1/s1
InChIKeyOLLUCAONWRRCBA-VJOZHJGUSA-N
XLogP2.49
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181188
2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421508
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749022
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756419
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436815
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194
(1S,2S,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100614403
(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750949
(5S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049473
(1R,5R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164631434
(1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750953
(1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100619116

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100621012) is (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is OLLUCAONWRRCBA-VJOZHJGUSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-16-9-10-19(15-17(16)2)29-24(31)21-20-11-12-27(35-20)22(21)26(33)30(13-14-34-3)23(27)25(32)28-18-7-5-4-6-8-18/h9-12,15,18,20-23H,4-8,13-14H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-,22-,23+,27+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 481.59 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100621012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).