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

C22H42N6 — CID 139162648

IUPAC3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
SMILESC[C@H]1CC(C)(C)NCCN(CCC#N)[C@@H](C)CC(C)(C)NCCN1CCC#N
InChIInChI=1S/C22H42N6/c1-19-17-21(3,4)25-12-16-28(14-8-10-24)20(2)18-22(5,6)26-11-15-27(19)13-7-9-23/h19-20,25-26H,7-8,11-18H2,1-6H3/t19-,20-/m0/s1
InChIKeyTWTBZJJWNOYAHD-PMACEKPBSA-N
MW390.62 g/mol
LogP2.72
Rot. Bonds4

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

3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile (PubChem CID 139162648) has the molecular formula C22H42N6 and a molecular weight of 390.62 g/mol. Its IUPAC name is 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
PubChem CID139162648
Molecular FormulaC22H42N6
Molecular Weight390.62 g/mol
Exact Mass390.35
IUPAC Name3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
SMILESC[C@H]1CC(C)(C)NCCN(CCC#N)[C@@H](C)CC(C)(C)NCCN1CCC#N
InChIInChI=1S/C22H42N6/c1-19-17-21(3,4)25-12-16-28(14-8-10-24)20(2)18-22(5,6)26-11-15-27(19)13-7-9-23/h19-20,25-26H,7-8,11-18H2,1-6H3/t19-,20-/m0/s1
InChIKeyTWTBZJJWNOYAHD-PMACEKPBSA-N
XLogP2.72
TPSA78.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The IUPAC name of 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile (CID 139162648) is 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile.
What is the SMILES notation for 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The canonical SMILES for 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile is C[C@H]1CC(C)(C)NCCN(CCC#N)[C@@H](C)CC(C)(C)NCCN1CCC#N.
What is the InChIKey of 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
The InChIKey is TWTBZJJWNOYAHD-PMACEKPBSA-N. The full InChI is InChI=1S/C22H42N6/c1-19-17-21(3,4)25-12-16-28(14-8-10-24)20(2)18-22(5,6)26-11-15-27(19)13-7-9-23/h19-20,25-26H,7-8,11-18H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile?
3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile has a molecular weight of 390.62 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile is sourced from PubChem (CID 139162648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).