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

C17H21N5O3 — CID 24803224

IUPACethyl 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
SMILESCCCc1nc(C)c2c(NC(=O)OCC)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H21N5O3/c1-5-7-12-18-10(3)14-15(21-17(23)25-6-2)19-11-8-9-13(24-4)20-16(11)22(12)14/h8-9H,5-7H2,1-4H3,(H,19,21,23)
InChIKeyPAJXSBMFHFVGLO-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.12
Rot. Bonds5

About 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

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 (PubChem CID 24803224) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID24803224
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 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
SMILESCCCc1nc(C)c2c(NC(=O)OCC)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H21N5O3/c1-5-7-12-18-10(3)14-15(21-17(23)25-6-2)19-11-8-9-13(24-4)20-16(11)22(12)14/h8-9H,5-7H2,1-4H3,(H,19,21,23)
InChIKeyPAJXSBMFHFVGLO-UHFFFAOYSA-N
XLogP3.12
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
8-Methoxy-3-methyl-1-propyl-4-ureido-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24803383
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc(C)c2c(NC(=O)OCC)nc3ccc(OC)nc3n12.
What is the InChIKey of 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?
The InChIKey is PAJXSBMFHFVGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-5-7-12-18-10(3)14-15(21-17(23)25-6-2)19-11-8-9-13(24-4)20-16(11)22(12)14/h8-9H,5-7H2,1-4H3,(H,19,21,23).
What are the key properties of 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?
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 has a molecular weight of 343.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24803224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).