N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide

C19H20N6O — CID 45269780

IUPACN-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide
SMILESCNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
InChIInChI=1S/C19H20N6O/c1-11(26)21-9-12-5-4-6-13(7-12)15-8-14-17-16(22-10-25(17)3)19(20-2)24-18(14)23-15/h4-8,10H,9H2,1-3H3,(H,21,26)(H2,20,23,24)
InChIKeyYDGFHFMRNSUOFT-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.79
Rot. Bonds4

About N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide

N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide (PubChem CID 45269780) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide
PubChem CID45269780
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide
SMILESCNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
InChIInChI=1S/C19H20N6O/c1-11(26)21-9-12-5-4-6-13(7-12)15-8-14-17-16(22-10-25(17)3)19(20-2)24-18(14)23-15/h4-8,10H,9H2,1-3H3,(H,21,26)(H2,20,23,24)
InChIKeyYDGFHFMRNSUOFT-UHFFFAOYSA-N
XLogP2.79
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide (CID 45269780) is N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide is CNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C.
What is the InChIKey of N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide?
The InChIKey is YDGFHFMRNSUOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-11(26)21-9-12-5-4-6-13(7-12)15-8-14-17-16(22-10-25(17)3)19(20-2)24-18(14)23-15/h4-8,10H,9H2,1-3H3,(H,21,26)(H2,20,23,24).
What are the key properties of N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide?
N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide has a molecular weight of 348.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 45269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).