N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

C17H17N5O — CID 95802861

IUPACN-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(NCc3ccco3)cc(C)nc21
InChIInChI=1S/C17H17N5O/c1-10-7-11(2)19-16-15(10)17-20-12(3)8-14(22(17)21-16)18-9-13-5-4-6-23-13/h4-8,18H,9H2,1-3H3
InChIKeyYCPWXJXSQLDIIB-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.41
Rot. Bonds3

About N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (PubChem CID 95802861) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
PubChem CID95802861
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC NameN-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)nn1c(NCc3ccco3)cc(C)nc21
InChIInChI=1S/C17H17N5O/c1-10-7-11(2)19-16-15(10)17-20-12(3)8-14(22(17)21-16)18-9-13-5-4-6-23-13/h4-8,18H,9H2,1-3H3
InChIKeyYCPWXJXSQLDIIB-UHFFFAOYSA-N
XLogP3.41
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The IUPAC name of N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine (CID 95802861) is N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)nn1c(NCc3ccco3)cc(C)nc21.
What is the InChIKey of N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
The InChIKey is YCPWXJXSQLDIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-10-7-11(2)19-16-15(10)17-20-12(3)8-14(22(17)21-16)18-9-13-5-4-6-23-13/h4-8,18H,9H2,1-3H3.
What are the key properties of N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine?
N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine has a molecular weight of 307.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine is sourced from PubChem (CID 95802861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).