2-(dimethylamino)-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

C21H25N7O — CID 45270614

IUPAC2-(dimethylamino)-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
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)CN(C)C)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H25N7O/c1-22-21-18-19(28(4)12-24-18)15-9-16(25-20(15)26-21)14-7-5-6-13(8-14)10-23-17(29)11-27(2)3/h5-9,12H,10-11H2,1-4H3,(H,23,29)(H2,22,25,26)
InChIKeyKGIXECNIEFMEFX-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.34
Rot. Bonds6

About 2-(dimethylamino)-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

2-(dimethylamino)-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 45270614) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(dimethylamino)-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 Name2-(dimethylamino)-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 CID45270614
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-(dimethylamino)-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
SMILESCNc1nc2[nH]c(-c3cccc(CNC(=O)CN(C)C)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H25N7O/c1-22-21-18-19(28(4)12-24-18)15-9-16(25-20(15)26-21)14-7-5-6-13(8-14)10-23-17(29)11-27(2)3/h5-9,12H,10-11H2,1-4H3,(H,23,29)(H2,22,25,26)
InChIKeyKGIXECNIEFMEFX-UHFFFAOYSA-N
XLogP2.34
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-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 2-(dimethylamino)-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 45270614) is 2-(dimethylamino)-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 2-(dimethylamino)-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 2-(dimethylamino)-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(=O)CN(C)C)c3)cc2c2c1ncn2C.
What is the InChIKey of 2-(dimethylamino)-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 KGIXECNIEFMEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-22-21-18-19(28(4)12-24-18)15-9-16(25-20(15)26-21)14-7-5-6-13(8-14)10-23-17(29)11-27(2)3/h5-9,12H,10-11H2,1-4H3,(H,23,29)(H2,22,25,26).
What are the key properties of 2-(dimethylamino)-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?
2-(dimethylamino)-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 391.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-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 45270614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).