methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

C26H24Cl2N2O2 — CID 58452997

IUPACmethyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(Cl)c1)CCN3CC[C@@H]2c1cccc(Cl)c1
InChIInChI=1S/C26H24Cl2N2O2/c1-32-26(31)29-20-14-23-21(16-4-2-6-18(27)12-16)8-10-30-11-9-22(24(15-20)25(23)30)17-5-3-7-19(28)13-17/h2-7,12-15,21-22H,8-11H2,1H3,(H,29,31)/t21-,22+
InChIKeyIAOMSAVDNWRQLW-SZPZYZBQSA-N
MW467.40 g/mol
LogP7.05
Rot. Bonds3

About methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (PubChem CID 58452997) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
PubChem CID58452997
Molecular FormulaC26H24Cl2N2O2
Molecular Weight467.40 g/mol
Exact Mass466.12
IUPAC Namemethyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCOC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(Cl)c1)CCN3CC[C@@H]2c1cccc(Cl)c1
InChIInChI=1S/C26H24Cl2N2O2/c1-32-26(31)29-20-14-23-21(16-4-2-6-18(27)12-16)8-10-30-11-9-22(24(15-20)25(23)30)17-5-3-7-19(28)13-17/h2-7,12-15,21-22H,8-11H2,1H3,(H,29,31)/t21-,22+
InChIKeyIAOMSAVDNWRQLW-SZPZYZBQSA-N
XLogP7.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate 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 methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The IUPAC name of methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (CID 58452997) is methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.
What is the SMILES notation for methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The canonical SMILES for methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is COC(=O)Nc1cc2c3c(c1)[C@H](c1cccc(Cl)c1)CCN3CC[C@@H]2c1cccc(Cl)c1.
What is the InChIKey of methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The InChIKey is IAOMSAVDNWRQLW-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2/c1-32-26(31)29-20-14-23-21(16-4-2-6-18(27)12-16)8-10-30-11-9-22(24(15-20)25(23)30)17-5-3-7-19(28)13-17/h2-7,12-15,21-22H,8-11H2,1H3,(H,29,31)/t21-,22+.
What are the key properties of methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate has a molecular weight of 467.40 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4R,10S)-4,10-bis(3-chlorophenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is sourced from PubChem (CID 58452997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).