N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H28ClN5O2 — CID 46348676

IUPACN-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(Cl)cc1)C(c1cccc(OC)c1)c1cccn1-2
InChIInChI=1S/C31H28ClN5O2/c1-3-27-26-20-36(31(38)33-23-16-14-22(32)15-17-23)29(21-9-7-12-25(19-21)39-2)28-13-8-18-35(28)30(26)37(34-27)24-10-5-4-6-11-24/h4-19,29H,3,20H2,1-2H3,(H,33,38)
InChIKeyMBRFANZCWRWEFH-UHFFFAOYSA-N
MW538.05 g/mol
LogP7.02
Rot. Bonds5

About N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348676) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348676
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC NameN-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(Cl)cc1)C(c1cccc(OC)c1)c1cccn1-2
InChIInChI=1S/C31H28ClN5O2/c1-3-27-26-20-36(31(38)33-23-16-14-22(32)15-17-23)29(21-9-7-12-25(19-21)39-2)28-13-8-18-35(28)30(26)37(34-27)24-10-5-4-6-11-24/h4-19,29H,3,20H2,1-2H3,(H,33,38)
InChIKeyMBRFANZCWRWEFH-UHFFFAOYSA-N
XLogP7.02
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348676) is N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1ccc(Cl)cc1)C(c1cccc(OC)c1)c1cccn1-2.
What is the InChIKey of N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is MBRFANZCWRWEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-3-27-26-20-36(31(38)33-23-16-14-22(32)15-17-23)29(21-9-7-12-25(19-21)39-2)28-13-8-18-35(28)30(26)37(34-27)24-10-5-4-6-11-24/h4-19,29H,3,20H2,1-2H3,(H,33,38).
What are the key properties of N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-ethyl-9-(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).