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

C33H30ClN3O4 — CID 25209936

IUPAC(1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@]12O3)c1ccc(Cl)cc1
InChIInChI=1S/C33H30ClN3O4/c1-2-19-36(25-15-13-24(34)14-16-25)32(40)29-33-18-17-26(41-33)27(30(38)35-20-22-9-5-3-6-10-22)28(33)31(39)37(29)21-23-11-7-4-8-12-23/h2-18,26-29H,1,19-21H2,(H,35,38)/t26-,27+,28+,29-,33+/m0/s1
InChIKeyCVPMWKPVOOXHAS-XFRDWKIASA-N
MW568.07 g/mol
LogP4.53
Rot. Bonds9

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

(1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 25209936) has the molecular formula C33H30ClN3O4 and a molecular weight of 568.07 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID25209936
Molecular FormulaC33H30ClN3O4
Molecular Weight568.07 g/mol
Exact Mass567.19
IUPAC Name(1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@]12O3)c1ccc(Cl)cc1
InChIInChI=1S/C33H30ClN3O4/c1-2-19-36(25-15-13-24(34)14-16-25)32(40)29-33-18-17-26(41-33)27(30(38)35-20-22-9-5-3-6-10-22)28(33)31(39)37(29)21-23-11-7-4-8-12-23/h2-18,26-29H,1,19-21H2,(H,35,38)/t26-,27+,28+,29-,33+/m0/s1
InChIKeyCVPMWKPVOOXHAS-XFRDWKIASA-N
XLogP4.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 25209936) is (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3C=C[C@]12O3)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is CVPMWKPVOOXHAS-XFRDWKIASA-N. The full InChI is InChI=1S/C33H30ClN3O4/c1-2-19-36(25-15-13-24(34)14-16-25)32(40)29-33-18-17-26(41-33)27(30(38)35-20-22-9-5-3-6-10-22)28(33)31(39)37(29)21-23-11-7-4-8-12-23/h2-18,26-29H,1,19-21H2,(H,35,38)/t26-,27+,28+,29-,33+/m0/s1.
What are the key properties of (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 568.07 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S)-6-N,3-dibenzyl-2-N-(4-chlorophenyl)-4-oxo-2-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 25209936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).