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

C28H30ClN3O4S — CID 98181052

IUPAC(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2cccs2)[C@@H]4C(=O)NC2CCCCC2)cc1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-16-9-10-18(14-20(16)29)31-25(33)22-21-11-12-28(36-21)23(22)27(35)32(15-19-8-5-13-37-19)24(28)26(34)30-17-6-3-2-4-7-17/h5,8-14,17,21-24H,2-4,6-7,15H2,1H3,(H,30,34)(H,31,33)/t21-,22+,23-,24-,28-/m1/s1
InChIKeyJKPCQGOALANBCN-STSWTCBMSA-N
MW540.09 g/mol
LogP4.45
Rot. Bonds6

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

(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181052) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98181052
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2cccs2)[C@@H]4C(=O)NC2CCCCC2)cc1Cl
InChIInChI=1S/C28H30ClN3O4S/c1-16-9-10-18(14-20(16)29)31-25(33)22-21-11-12-28(36-21)23(22)27(35)32(15-19-8-5-13-37-19)24(28)26(34)30-17-6-3-2-4-7-17/h5,8-14,17,21-24H,2-4,6-7,15H2,1H3,(H,30,34)(H,31,33)/t21-,22+,23-,24-,28-/m1/s1
InChIKeyJKPCQGOALANBCN-STSWTCBMSA-N
XLogP4.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751513
(1S,2R,5R,6R,7S)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748259
(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049134
(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,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100619436
2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228452
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827725
(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111513
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181052) is (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(Cc2cccs2)[C@@H]4C(=O)NC2CCCCC2)cc1Cl.
What is the InChIKey of (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is JKPCQGOALANBCN-STSWTCBMSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-16-9-10-18(14-20(16)29)31-25(33)22-21-11-12-28(36-21)23(22)27(35)32(15-19-8-5-13-37-19)24(28)26(34)30-17-6-3-2-4-7-17/h5,8-14,17,21-24H,2-4,6-7,15H2,1H3,(H,30,34)(H,31,33)/t21-,22+,23-,24-,28-/m1/s1.
What are the key properties of (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 540.09 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).