(5R,7S)-3-[(4-chlorophenyl)methyl]-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

C30H30Cl3N3O4 — CID 87050023

IUPAC(5R,7S)-3-[(4-chlorophenyl)methyl]-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
SMILESC[C@@]12C=CC3(O1)C(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H]3C2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl3N3O4/c1-29-13-14-30(40-29)24(23(29)26(37)35-20-11-12-21(32)22(33)15-20)28(39)36(16-17-7-9-18(31)10-8-17)25(30)27(38)34-19-5-3-2-4-6-19/h7-15,19,23-25H,2-6,16H2,1H3,(H,34,38)(H,35,37)/t23?,24-,25?,29-,30?/m0/s1
InChIKeyWRBNAUMZBJSKMC-AMACTKAFSA-N
MW602.95 g/mol
LogP5.78
Rot. Bonds6

About (5R,7S)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 87050023) has the molecular formula C30H30Cl3N3O4 and a molecular weight of 602.95 g/mol. Its IUPAC name is (5R,7S)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 CID87050023
Molecular FormulaC30H30Cl3N3O4
Molecular Weight602.95 g/mol
Exact Mass601.13
IUPAC Name(5R,7S)-3-[(4-chlorophenyl)methyl]-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
SMILESC[C@@]12C=CC3(O1)C(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H]3C2C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl3N3O4/c1-29-13-14-30(40-29)24(23(29)26(37)35-20-11-12-21(32)22(33)15-20)28(39)36(16-17-7-9-18(31)10-8-17)25(30)27(38)34-19-5-3-2-4-6-19/h7-15,19,23-25H,2-6,16H2,1H3,(H,34,38)(H,35,37)/t23?,24-,25?,29-,30?/m0/s1
InChIKeyWRBNAUMZBJSKMC-AMACTKAFSA-N
XLogP5.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,7S)-3-[(4-chlorophenyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 87050023) is (5R,7S)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 C[C@@]12C=CC3(O1)C(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H]3C2C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5R,7S)-3-[(4-chlorophenyl)methyl]-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 WRBNAUMZBJSKMC-AMACTKAFSA-N. The full InChI is InChI=1S/C30H30Cl3N3O4/c1-29-13-14-30(40-29)24(23(29)26(37)35-20-11-12-21(32)22(33)15-20)28(39)36(16-17-7-9-18(31)10-8-17)25(30)27(38)34-19-5-3-2-4-6-19/h7-15,19,23-25H,2-6,16H2,1H3,(H,34,38)(H,35,37)/t23?,24-,25?,29-,30?/m0/s1.
What are the key properties of (5R,7S)-3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 602.95 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3-[(4-chlorophenyl)methyl]-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 87050023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).