tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine

C28H48N4O3 — CID 171095001

IUPACtert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine
SMILESC/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1.CCC/C=C\N(C)C
InChIInChI=1S/C21H33N3O3.C7H15N/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6;1-4-5-6-7-8(2)3/h9-10H,8,11-14H2,1-7H3;6-7H,4-5H2,1-3H3/b16-9-,18-10-,19-17+;7-6-
InChIKeyVQOMSNKRDJXQOF-ITMYFSCGSA-N
MW488.72 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine

tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine (PubChem CID 171095001) has the molecular formula C28H48N4O3 and a molecular weight of 488.72 g/mol. Its IUPAC name is tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine.

Molecular Properties

Compound Nametert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine
PubChem CID171095001
Molecular FormulaC28H48N4O3
Molecular Weight488.72 g/mol
Exact Mass488.37
IUPAC Nametert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine
SMILESC/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1.CCC/C=C\N(C)C
InChIInChI=1S/C21H33N3O3.C7H15N/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6;1-4-5-6-7-8(2)3/h9-10H,8,11-14H2,1-7H3;6-7H,4-5H2,1-3H3/b16-9-,18-10-,19-17+;7-6-
InChIKeyVQOMSNKRDJXQOF-ITMYFSCGSA-N
XLogP6.09
TPSA69.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.09
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine?
The IUPAC name of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine (CID 171095001) is tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine.
What is the SMILES notation for tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine?
The canonical SMILES for tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine is C/C=C(C)\C(C#N)=C(OC)/C(=C/CC)N1CCN(C(=O)OC(C)(C)C)CC1.CCC/C=C\N(C)C.
What is the InChIKey of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine?
The InChIKey is VQOMSNKRDJXQOF-ITMYFSCGSA-N. The full InChI is InChI=1S/C21H33N3O3.C7H15N/c1-8-10-18(19(26-7)17(15-22)16(3)9-2)23-11-13-24(14-12-23)20(25)27-21(4,5)6;1-4-5-6-7-8(2)3/h9-10H,8,11-14H2,1-7H3;6-7H,4-5H2,1-3H3/b16-9-,18-10-,19-17+;7-6-.
What are the key properties of tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine?
tert-butyl 4-[(3Z,5Z,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine has a molecular weight of 488.72 g/mol, XLogP of 6.09, 8 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,7Z)-6-cyano-5-methoxy-7-methylnona-3,5,7-trien-4-yl]piperazine-1-carboxylate;(Z)-N,N-dimethylpent-1-en-1-amine is sourced from PubChem (CID 171095001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).