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

C32H30ClN5O — CID 46348389

IUPACN-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1ccc(C2c3cccn3-c3c(c(CC)nn3-c3ccccc3)CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H30ClN5O/c1-3-22-12-14-23(15-13-22)30-29-11-8-20-36(29)31-27(28(4-2)35-38(31)26-9-6-5-7-10-26)21-37(30)32(39)34-25-18-16-24(33)17-19-25/h5-20,30H,3-4,21H2,1-2H3,(H,34,39)
InChIKeyHDYFDJZMEIIQNU-UHFFFAOYSA-N
MW536.08 g/mol
LogP7.58
Rot. Bonds5

About N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348389) has the molecular formula C32H30ClN5O and a molecular weight of 536.08 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348389
Molecular FormulaC32H30ClN5O
Molecular Weight536.08 g/mol
Exact Mass535.21
IUPAC NameN-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1ccc(C2c3cccn3-c3c(c(CC)nn3-c3ccccc3)CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H30ClN5O/c1-3-22-12-14-23(15-13-22)30-29-11-8-20-36(29)31-27(28(4-2)35-38(31)26-9-6-5-7-10-26)21-37(30)32(39)34-25-18-16-24(33)17-19-25/h5-20,30H,3-4,21H2,1-2H3,(H,34,39)
InChIKeyHDYFDJZMEIIQNU-UHFFFAOYSA-N
XLogP7.58
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348389) is N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1ccc(C2c3cccn3-c3c(c(CC)nn3-c3ccccc3)CN2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is HDYFDJZMEIIQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O/c1-3-22-12-14-23(15-13-22)30-29-11-8-20-36(29)31-27(28(4-2)35-38(31)26-9-6-5-7-10-26)21-37(30)32(39)34-25-18-16-24(33)17-19-25/h5-20,30H,3-4,21H2,1-2H3,(H,34,39).
What are the key properties of N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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-(4-ethylphenyl)-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 536.08 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-ethyl-9-(4-ethylphenyl)-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 46348389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).