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

C27H33Cl2N3O4 — CID 87050024

IUPAC(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)N1C(=O)[C@@H]2C(C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C27H33Cl2N3O4/c1-25(2,3)32-21(23(34)30-15-8-6-5-7-9-15)27-13-12-26(4,36-27)19(20(27)24(32)35)22(33)31-16-10-11-17(28)18(29)14-16/h10-15,19-21H,5-9H2,1-4H3,(H,30,34)(H,31,33)/t19?,20-,21?,26-,27?/m0/s1
InChIKeyUWIQGVRGZYQHCG-QHUHAVFASA-N
MW534.48 g/mol
LogP4.72
Rot. Bonds4

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

(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87050024) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID87050024
Molecular FormulaC27H33Cl2N3O4
Molecular Weight534.48 g/mol
Exact Mass533.18
IUPAC Name(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)N1C(=O)[C@@H]2C(C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C27H33Cl2N3O4/c1-25(2,3)32-21(23(34)30-15-8-6-5-7-9-15)27-13-12-26(4,36-27)19(20(27)24(32)35)22(33)31-16-10-11-17(28)18(29)14-16/h10-15,19-21H,5-9H2,1-4H3,(H,30,34)(H,31,33)/t19?,20-,21?,26-,27?/m0/s1
InChIKeyUWIQGVRGZYQHCG-QHUHAVFASA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87050024) is (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-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]2C(C(=O)Nc3ccc(Cl)c(Cl)c3)[C@]3(C)C=CC2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is UWIQGVRGZYQHCG-QHUHAVFASA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-25(2,3)32-21(23(34)30-15-8-6-5-7-9-15)27-13-12-26(4,36-27)19(20(27)24(32)35)22(33)31-16-10-11-17(28)18(29)14-16/h10-15,19-21H,5-9H2,1-4H3,(H,30,34)(H,31,33)/t19?,20-,21?,26-,27?/m0/s1.
What are the key properties of (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 534.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87050024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).