5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C22H22ClN5O — CID 131673038

IUPAC5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2
InChIInChI=1S/C22H22ClN5O/c23-18-8-6-15(7-9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-4-2-1-3-5-19/h1-9,16-17H,10-14H2,(H,24,29)
InChIKeyPXHLWRKVAIHQRS-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.49
Rot. Bonds4

About 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131673038) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131673038
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2
InChIInChI=1S/C22H22ClN5O/c23-18-8-6-15(7-9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-4-2-1-3-5-19/h1-9,16-17H,10-14H2,(H,24,29)
InChIKeyPXHLWRKVAIHQRS-UHFFFAOYSA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834530
5-[(4-chlorophenyl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155848016
5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670429
5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670434
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155844554
5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673029
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421
5-[(1-ethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673091
N-benzyl-5-(pyridin-3-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 171695021
N-(4-methoxyphenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670462
N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
CID 131673246

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131673038) is 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is O=C(Nc1ccccc1)c1nnc2n1CC1CN(Cc3ccc(Cl)cc3)CC1C2.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is PXHLWRKVAIHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-18-8-6-15(7-9-18)11-27-12-16-10-20-25-26-21(28(20)14-17(16)13-27)22(29)24-19-4-2-1-3-5-19/h1-9,16-17H,10-14H2,(H,24,29).
What are the key properties of 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 407.91 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).