ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate

C20H22N4O4 — CID 10407527

IUPACethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cn1COC
InChIInChI=1S/C20H22N4O4/c1-4-28-20(26)16-7-13(10-24(16)11-27-3)22-15-8-14-17-12(5-6-21-14)9-23(2)18(17)19(15)25/h7-10,22H,4-6,11H2,1-3H3
InChIKeyIQXZBTLBWMEOGP-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.14
Rot. Bonds6

About ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate

ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate (PubChem CID 10407527) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate
PubChem CID10407527
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cn1COC
InChIInChI=1S/C20H22N4O4/c1-4-28-20(26)16-7-13(10-24(16)11-27-3)22-15-8-14-17-12(5-6-21-14)9-23(2)18(17)19(15)25/h7-10,22H,4-6,11H2,1-3H3
InChIKeyIQXZBTLBWMEOGP-UHFFFAOYSA-N
XLogP2.14
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate (CID 10407527) is ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC2=CC3=NCCc4cn(C)c(c43)C2=O)cn1COC.
What is the InChIKey of ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate?
The InChIKey is IQXZBTLBWMEOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-28-20(26)16-7-13(10-24(16)11-27-3)22-15-8-14-17-12(5-6-21-14)9-23(2)18(17)19(15)25/h7-10,22H,4-6,11H2,1-3H3.
What are the key properties of ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate?
ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 10407527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).