tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate

C23H37N5O3 — CID 171094728

IUPACtert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-11,17H,9,12-15H2,1-8H3/b19-10+,20-11-,21-18+,25-17+
InChIKeySWXHJGBLUAMAEC-DZTHOXNSSA-N
MW431.58 g/mol
LogP3.75
Rot. Bonds7

About tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate (PubChem CID 171094728) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate
PubChem CID171094728
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nametert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-11,17H,9,12-15H2,1-8H3/b19-10+,20-11-,21-18+,25-17+
InChIKeySWXHJGBLUAMAEC-DZTHOXNSSA-N
XLogP3.75
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate (CID 171094728) is tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate is C/C=C(/N=C/N(C)C)C(\C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
The InChIKey is SWXHJGBLUAMAEC-DZTHOXNSSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-9-11-20(21(30-8)18(16-24)19(10-2)25-17-26(6)7)27-12-14-28(15-13-27)22(29)31-23(3,4)5/h10-11,17H,9,12-15H2,1-8H3/b19-10+,20-11-,21-18+,25-17+.
What are the key properties of tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171094728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).