amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate

C23H36N6O2 — CID 89062128

IUPACamino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(O)/C(=C\C(C(=C)/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)=C(\C)N)CC
InChIInChI=1S/C23H36N6O2/c1-7-17(16(4)30)12-19(14(2)25)15(3)27-22(31-26)21-18-8-9-23(5,6)13-20(18)29(28-21)11-10-24/h12,30H,3-4,7-11,13,24-26H2,1-2,5-6H3/b17-12-,19-14+,27-22+
InChIKeyXWCFAFLYGJZDPA-BNQRVHSMSA-N
MW428.58 g/mol
LogP3.15
Rot. Bonds8

About amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate

amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate (PubChem CID 89062128) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate.

Molecular Properties

Compound Nameamino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
PubChem CID89062128
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Nameamino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate
SMILESC=C(O)/C(=C\C(C(=C)/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)=C(\C)N)CC
InChIInChI=1S/C23H36N6O2/c1-7-17(16(4)30)12-19(14(2)25)15(3)27-22(31-26)21-18-8-9-23(5,6)13-20(18)29(28-21)11-10-24/h12,30H,3-4,7-11,13,24-26H2,1-2,5-6H3/b17-12-,19-14+,27-22+
InChIKeyXWCFAFLYGJZDPA-BNQRVHSMSA-N
XLogP3.15
TPSA137.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The IUPAC name of amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate (CID 89062128) is amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate.
What is the SMILES notation for amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The canonical SMILES for amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate is C=C(O)/C(=C\C(C(=C)/N=C(/ON)c1nn(CCN)c2c1CCC(C)(C)C2)=C(\C)N)CC.
What is the InChIKey of amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
The InChIKey is XWCFAFLYGJZDPA-BNQRVHSMSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-7-17(16(4)30)12-19(14(2)25)15(3)27-22(31-26)21-18-8-9-23(5,6)13-20(18)29(28-21)11-10-24/h12,30H,3-4,7-11,13,24-26H2,1-2,5-6H3/b17-12-,19-14+,27-22+.
What are the key properties of amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate?
amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate has a molecular weight of 428.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-(2-aminoethyl)-N-[(3E,4Z)-3-(1-aminoethylidene)-5-ethyl-6-hydroxyhepta-1,4,6-trien-2-yl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboximidate is sourced from PubChem (CID 89062128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).