5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C21H22N6O2 — CID 131673029

IUPAC5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCn1cccc1C(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1
InChIInChI=1S/C21H22N6O2/c1-25-9-5-8-17(25)21(29)26-11-14-10-18-23-24-19(27(18)13-15(14)12-26)20(28)22-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,28)
InChIKeyLXIROGJYDSKUDE-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.81
Rot. Bonds3

About 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131673029) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131673029
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCn1cccc1C(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1
InChIInChI=1S/C21H22N6O2/c1-25-9-5-8-17(25)21(29)26-11-14-10-18-23-24-19(27(18)13-15(14)12-26)20(28)22-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,28)
InChIKeyLXIROGJYDSKUDE-UHFFFAOYSA-N
XLogP1.81
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
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-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670434
5-[(4-chlorophenyl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673038
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
N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673060
12-N-(3-fluorophenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673069
12-N-(4-methoxyphenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673096
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
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206
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

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 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) is 5-(1-methylpyrrole-2-carbonyl)-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-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is Cn1cccc1C(=O)N1CC2Cc3nnc(C(=O)Nc4ccccc4)n3CC2C1.
What is the InChIKey of 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is LXIROGJYDSKUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-25-9-5-8-17(25)21(29)26-11-14-10-18-23-24-19(27(18)13-15(14)12-26)20(28)22-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,28).
What are the key properties of 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrole-2-carbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131673029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).