3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile

C24H46N6 — CID 139064861

IUPAC3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
SMILESC[C@@H]1CN(CCC#N)C(C)(C)C[C@H](C)N[C@@H](C)CN(CCC#N)C(C)(C)C[C@@H](C)N1
InChIInChI=1S/C24H46N6/c1-19-15-23(5,6)29(13-9-11-25)18-22(4)28-20(2)16-24(7,8)30(14-10-12-26)17-21(3)27-19/h19-22,27-28H,9-10,13-18H2,1-8H3/t19-,20+,21-,22+
InChIKeySDZASDNGHMZDCL-COPRSSIGSA-N
MW418.67 g/mol
LogP3.50
Rot. Bonds4

About 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile

3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile (PubChem CID 139064861) has the molecular formula C24H46N6 and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
PubChem CID139064861
Molecular FormulaC24H46N6
Molecular Weight418.67 g/mol
Exact Mass418.38
IUPAC Name3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
SMILESC[C@@H]1CN(CCC#N)C(C)(C)C[C@H](C)N[C@@H](C)CN(CCC#N)C(C)(C)C[C@@H](C)N1
InChIInChI=1S/C24H46N6/c1-19-15-23(5,6)29(13-9-11-25)18-22(4)28-20(2)16-24(7,8)30(14-10-12-26)17-21(3)27-19/h19-22,27-28H,9-10,13-18H2,1-8H3/t19-,20+,21-,22+
InChIKeySDZASDNGHMZDCL-COPRSSIGSA-N
XLogP3.50
TPSA78.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The IUPAC name of 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile (CID 139064861) is 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The canonical SMILES for 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile is C[C@@H]1CN(CCC#N)C(C)(C)C[C@H](C)N[C@@H](C)CN(CCC#N)C(C)(C)C[C@@H](C)N1.
What is the InChIKey of 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The InChIKey is SDZASDNGHMZDCL-COPRSSIGSA-N. The full InChI is InChI=1S/C24H46N6/c1-19-15-23(5,6)29(13-9-11-25)18-22(4)28-20(2)16-24(7,8)30(14-10-12-26)17-21(3)27-19/h19-22,27-28H,9-10,13-18H2,1-8H3/t19-,20+,21-,22+.
What are the key properties of 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile has a molecular weight of 418.67 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S,10R,12R)-8-(2-cyanoethyl)-3,5,7,7,10,12,14,14-octamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile is sourced from PubChem (CID 139064861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).