5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide

C20H21N5O — CID 118159860

IUPAC5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
SMILESCc1nnc2ccc3c(cc(C(=O)NC(C)C)n3Cc3ccccc3)n12
InChIInChI=1S/C20H21N5O/c1-13(2)21-20(26)18-11-17-16(9-10-19-23-22-14(3)25(17)19)24(18)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,26)
InChIKeyRGABPCIHBXDKPJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.18
Rot. Bonds4

About 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide

5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide (PubChem CID 118159860) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
PubChem CID118159860
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
SMILESCc1nnc2ccc3c(cc(C(=O)NC(C)C)n3Cc3ccccc3)n12
InChIInChI=1S/C20H21N5O/c1-13(2)21-20(26)18-11-17-16(9-10-19-23-22-14(3)25(17)19)24(18)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,26)
InChIKeyRGABPCIHBXDKPJ-UHFFFAOYSA-N
XLogP3.18
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide (CID 118159860) is 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide is Cc1nnc2ccc3c(cc(C(=O)NC(C)C)n3Cc3ccccc3)n12.
What is the InChIKey of 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The InChIKey is RGABPCIHBXDKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(2)21-20(26)18-11-17-16(9-10-19-23-22-14(3)25(17)19)24(18)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,21,26).
What are the key properties of 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-methyl-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 118159860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).