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)-N-methylmethanesulfonamide

C16H21N5O3S — CID 46831673

IUPACN-(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)-N-methylmethanesulfonamide
SMILESCCCc1nc(C)c2c(N(C)S(C)(=O)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C16H21N5O3S/c1-6-7-12-17-10(2)14-16(20(3)25(5,22)23)18-11-8-9-13(24-4)19-15(11)21(12)14/h8-9H,6-7H2,1-5H3
InChIKeyFDJGGUJBMMYUFE-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.94
Rot. Bonds5

About 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)-N-methylmethanesulfonamide

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)-N-methylmethanesulfonamide (PubChem CID 46831673) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 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)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(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)-N-methylmethanesulfonamide
PubChem CID46831673
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC NameN-(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)-N-methylmethanesulfonamide
SMILESCCCc1nc(C)c2c(N(C)S(C)(=O)=O)nc3ccc(OC)nc3n12
InChIInChI=1S/C16H21N5O3S/c1-6-7-12-17-10(2)14-16(20(3)25(5,22)23)18-11-8-9-13(24-4)19-15(11)21(12)14/h8-9H,6-7H2,1-5H3
InChIKeyFDJGGUJBMMYUFE-UHFFFAOYSA-N
XLogP1.94
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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)-N-methylmethanesulfonamide with MolForge

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Related Compounds

12-methoxy-N,N,5-trimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 42624219
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
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
3-ethyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24802718
7-imidazol-1-yl-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
CID 110173642
7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173657
3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805200
7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173700
3-bromo-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648403
12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648679
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
CID 110170112

Frequently Asked Questions

What is the IUPAC name of 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)-N-methylmethanesulfonamide?
The IUPAC name of 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)-N-methylmethanesulfonamide (CID 46831673) is 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)-N-methylmethanesulfonamide.
What is the SMILES notation for 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)-N-methylmethanesulfonamide?
The canonical SMILES for 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)-N-methylmethanesulfonamide is CCCc1nc(C)c2c(N(C)S(C)(=O)=O)nc3ccc(OC)nc3n12.
What is the InChIKey of 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)-N-methylmethanesulfonamide?
The InChIKey is FDJGGUJBMMYUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-6-7-12-17-10(2)14-16(20(3)25(5,22)23)18-11-8-9-13(24-4)19-15(11)21(12)14/h8-9H,6-7H2,1-5H3.
What are the key properties of 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)-N-methylmethanesulfonamide?
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)-N-methylmethanesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N-methylmethanesulfonamide is sourced from PubChem (CID 46831673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).