1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea

C16H20N6O2 — CID 24803227

IUPAC1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea
SMILESCCCc1nc(C)c2c(NC(=O)NC)nc3ccc(OC)nc3n12
InChIInChI=1S/C16H20N6O2/c1-5-6-11-18-9(2)13-14(21-16(23)17-3)19-10-7-8-12(24-4)20-15(10)22(11)13/h7-8H,5-6H2,1-4H3,(H2,17,19,21,23)
InChIKeyLEUKXOCBLWSMSV-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.30
Rot. Bonds4

About 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea

1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea (PubChem CID 24803227) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea.

Molecular Properties

Compound Name1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea
PubChem CID24803227
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea
SMILESCCCc1nc(C)c2c(NC(=O)NC)nc3ccc(OC)nc3n12
InChIInChI=1S/C16H20N6O2/c1-5-6-11-18-9(2)13-14(21-16(23)17-3)19-10-7-8-12(24-4)20-15(10)22(11)13/h7-8H,5-6H2,1-4H3,(H2,17,19,21,23)
InChIKeyLEUKXOCBLWSMSV-UHFFFAOYSA-N
XLogP2.30
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea?
The IUPAC name of 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea (CID 24803227) is 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea.
What is the SMILES notation for 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea?
The canonical SMILES for 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea is CCCc1nc(C)c2c(NC(=O)NC)nc3ccc(OC)nc3n12.
What is the InChIKey of 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea?
The InChIKey is LEUKXOCBLWSMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-5-6-11-18-9(2)13-14(21-16(23)17-3)19-10-7-8-12(24-4)20-15(10)22(11)13/h7-8H,5-6H2,1-4H3,(H2,17,19,21,23).
What are the key properties of 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea?
1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea has a molecular weight of 328.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-3-methylurea is sourced from PubChem (CID 24803227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).