tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C20H31N4O3+ — CID 171095484

IUPACtert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=C(N)\C(C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N4O3/c1-7-9-17(18(26-6)15(14-21)16(22)8-2)23-10-12-24(13-11-23)19(25)27-20(3,4)5/h8-10H,7,11-13,22H2,1-6H3/q+1/b16-8+,17-9-,18-15+
InChIKeyPBZAKWMAXRBKBC-HPTMEHQCSA-N
MW375.49 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 171095484) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID171095484
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Nametert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESC/C=C(N)\C(C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N4O3/c1-7-9-17(18(26-6)15(14-21)16(22)8-2)23-10-12-24(13-11-23)19(25)27-20(3,4)5/h8-10H,7,11-13,22H2,1-6H3/q+1/b16-8+,17-9-,18-15+
InChIKeyPBZAKWMAXRBKBC-HPTMEHQCSA-N
XLogP2.90
TPSA91.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 171095484) is tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is C/C=C(N)\C(C#N)=C(OC)/C(=C/CC)[N+]1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is PBZAKWMAXRBKBC-HPTMEHQCSA-N. The full InChI is InChI=1S/C20H31N4O3/c1-7-9-17(18(26-6)15(14-21)16(22)8-2)23-10-12-24(13-11-23)19(25)27-20(3,4)5/h8-10H,7,11-13,22H2,1-6H3/q+1/b16-8+,17-9-,18-15+.
What are the key properties of tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3Z,5Z,7E)-7-amino-6-cyano-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 171095484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).