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

C26H32ClN3O4 — CID 100613615

IUPAC(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)30-21(23(32)29-16-7-5-4-6-8-16)26-14-13-18(34-26)19(20(26)24(30)33)22(31)28-17-11-9-15(27)10-12-17/h9-14,16,18-21H,4-8H2,1-3H3,(H,28,31)(H,29,32)/t18-,19-,20-,21+,26+/m1/s1
InChIKeyIQHFOESFDBWYCM-MJAIZRIDSA-N
MW486.01 g/mol
LogP3.68
Rot. Bonds4

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

(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100613615) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100613615
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)30-21(23(32)29-16-7-5-4-6-8-16)26-14-13-18(34-26)19(20(26)24(30)33)22(31)28-17-11-9-15(27)10-12-17/h9-14,16,18-21H,4-8H2,1-3H3,(H,28,31)(H,29,32)/t18-,19-,20-,21+,26+/m1/s1
InChIKeyIQHFOESFDBWYCM-MJAIZRIDSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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

(5S,7R)-6-N-(4-bromophenyl)-3-tert-butyl-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049419
(1S,2S,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99752071
(5S,7R)-3-butan-2-yl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049308
(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,5S,6R,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155852
(1S,2R,5R,6S,7S)-3-tert-butyl-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435043
(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049337
(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
3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504068
(1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180554
(1S,2R,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748412

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100613615) is (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IQHFOESFDBWYCM-MJAIZRIDSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-25(2,3)30-21(23(32)29-16-7-5-4-6-8-16)26-14-13-18(34-26)19(20(26)24(30)33)22(31)28-17-11-9-15(27)10-12-17/h9-14,16,18-21H,4-8H2,1-3H3,(H,28,31)(H,29,32)/t18-,19-,20-,21+,26+/m1/s1.
What are the key properties of (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 486.01 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-3-tert-butyl-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100613615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).