(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)urea

C15H18N6O2 — CID 24803383

IUPAC(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)urea
SMILESCCCc1nc(C)c2c(NC(N)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C15H18N6O2/c1-4-5-10-17-8(2)12-13(20-15(16)22)18-9-6-7-11(23-3)19-14(9)21(10)12/h6-7H,4-5H2,1-3H3,(H3,16,18,20,22)
InChIKeyGHZGUESTFIHLEW-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.04
Rot. Bonds4

About (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)urea

(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)urea (PubChem CID 24803383) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is (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)urea.

Molecular Properties

Compound Name(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)urea
PubChem CID24803383
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name(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)urea
SMILESCCCc1nc(C)c2c(NC(N)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C15H18N6O2/c1-4-5-10-17-8(2)12-13(20-15(16)22)18-9-6-7-11(23-3)19-14(9)21(10)12/h6-7H,4-5H2,1-3H3,(H3,16,18,20,22)
InChIKeyGHZGUESTFIHLEW-UHFFFAOYSA-N
XLogP2.04
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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)urea with MolForge

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Related Compounds

N-(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)methanesulfonamide
CID 23624262
TC-E 5005
CID 24802717
12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
3,4-Dimethyl-8-methoxy-1-pentyl-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802721
1-Cyclohexyl-3,4-dimethyl-8-methoxy-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802722
12-(Difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24803051
methyl N-(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)carbamate
CID 24803223
ethyl N-(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)carbamate
CID 24803224
N-(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)ethanesulfonamide
CID 24803386
N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 24803387
1,1,1-trifluoro-N-(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)methanesulfonamide
CID 24803388
N-(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)propane-2-sulfonamide
CID 24803543

Frequently Asked Questions

What is the IUPAC name of (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)urea?
The IUPAC name of (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)urea (CID 24803383) is (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)urea.
What is the SMILES notation for (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)urea?
The canonical SMILES for (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)urea is CCCc1nc(C)c2c(NC(N)=O)nc3ccc(OC)nc3n12.
What is the InChIKey of (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)urea?
The InChIKey is GHZGUESTFIHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-4-5-10-17-8(2)12-13(20-15(16)22)18-9-6-7-11(23-3)19-14(9)21(10)12/h6-7H,4-5H2,1-3H3,(H3,16,18,20,22).
What are the key properties of (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)urea?
(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)urea has a molecular weight of 314.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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)urea is sourced from PubChem (CID 24803383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).