[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid

C21H19N5O4 — CID 135774114

IUPAC[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid
SMILESCC(=O)Nc1cc2c3c(c(-c4ccc(CN(C)C(=O)O)cc4)[nH]c3c1)C=NNC2=O
InChIInChI=1S/C21H19N5O4/c1-11(27)23-14-7-15-18-16(9-22-25-20(15)28)19(24-17(18)8-14)13-5-3-12(4-6-13)10-26(2)21(29)30/h3-9,24H,10H2,1-2H3,(H,23,27)(H,25,28)(H,29,30)
InChIKeyITWUUPIXQBTTBA-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.98
Rot. Bonds4

About [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid

[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid (PubChem CID 135774114) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid
PubChem CID135774114
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid
SMILESCC(=O)Nc1cc2c3c(c(-c4ccc(CN(C)C(=O)O)cc4)[nH]c3c1)C=NNC2=O
InChIInChI=1S/C21H19N5O4/c1-11(27)23-14-7-15-18-16(9-22-25-20(15)28)19(24-17(18)8-14)13-5-3-12(4-6-13)10-26(2)21(29)30/h3-9,24H,10H2,1-2H3,(H,23,27)(H,25,28)(H,29,30)
InChIKeyITWUUPIXQBTTBA-UHFFFAOYSA-N
XLogP2.98
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid?
The IUPAC name of [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid (CID 135774114) is [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid is CC(=O)Nc1cc2c3c(c(-c4ccc(CN(C)C(=O)O)cc4)[nH]c3c1)C=NNC2=O.
What is the InChIKey of [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid?
The InChIKey is ITWUUPIXQBTTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-11(27)23-14-7-15-18-16(9-22-25-20(15)28)19(24-17(18)8-14)13-5-3-12(4-6-13)10-26(2)21(29)30/h3-9,24H,10H2,1-2H3,(H,23,27)(H,25,28)(H,29,30).
What are the key properties of [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid?
[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid has a molecular weight of 405.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 135774114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).