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

C19H21N5O2 — CID 131670433

IUPAC5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(C(=O)C3CC3)CC1C2
InChIInChI=1S/C19H21N5O2/c25-18(20-15-4-2-1-3-5-15)17-22-21-16-8-13-9-23(19(26)12-6-7-12)10-14(13)11-24(16)17/h1-5,12-14H,6-11H2,(H,20,25)
InChIKeyNISYEAXNRUVQAU-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.57
Rot. Bonds3

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

5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131670433) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131670433
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CC1CN(C(=O)C3CC3)CC1C2
InChIInChI=1S/C19H21N5O2/c25-18(20-15-4-2-1-3-5-15)17-22-21-16-8-13-9-23(19(26)12-6-7-12)10-14(13)11-24(16)17/h1-5,12-14H,6-11H2,(H,20,25)
InChIKeyNISYEAXNRUVQAU-UHFFFAOYSA-N
XLogP1.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethylsulfonyl-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670434
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-[(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
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
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
N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673060
N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673055
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
5-cyclobutyl-N-cyclopropyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670417
5-[(3-methylthiophen-2-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131672989

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131670433) is 5-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is O=C(Nc1ccccc1)c1nnc2n1CC1CN(C(=O)C3CC3)CC1C2.
What is the InChIKey of 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is NISYEAXNRUVQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c25-18(20-15-4-2-1-3-5-15)17-22-21-16-8-13-9-23(19(26)12-6-7-12)10-14(13)11-24(16)17/h1-5,12-14H,6-11H2,(H,20,25).
What are the key properties of 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131670433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).