(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium

C21H27N4O4+ — CID 170361041

IUPAC(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium
SMILESC=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OC
InChIInChI=1S/C21H26N4O4/c1-4-5-6-14(2)25(28)21(27)22-19-11-15-13-24(16-7-9-17(26)10-8-16)23-18(15)12-20(19)29-3/h4-6,11-13,16-17,26H,1,7-10H2,2-3H3,(H-,22,27,28)/p+1/b6-5-,25-14+
InChIKeyCPEBVZYPNNANEL-VREKJVPHSA-O
MW399.47 g/mol
LogP3.66
Rot. Bonds5

About (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium

(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium (PubChem CID 170361041) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium.

Molecular Properties

Compound Name(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium
PubChem CID170361041
Molecular FormulaC21H27N4O4+
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium
SMILESC=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OC
InChIInChI=1S/C21H26N4O4/c1-4-5-6-14(2)25(28)21(27)22-19-11-15-13-24(16-7-9-17(26)10-8-16)23-18(15)12-20(19)29-3/h4-6,11-13,16-17,26H,1,7-10H2,2-3H3,(H-,22,27,28)/p+1/b6-5-,25-14+
InChIKeyCPEBVZYPNNANEL-VREKJVPHSA-O
XLogP3.66
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium?
The IUPAC name of (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium (CID 170361041) is (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium.
What is the SMILES notation for (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium?
The canonical SMILES for (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium is C=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OC.
What is the InChIKey of (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium?
The InChIKey is CPEBVZYPNNANEL-VREKJVPHSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-4-5-6-14(2)25(28)21(27)22-19-11-15-13-24(16-7-9-17(26)10-8-16)23-18(15)12-20(19)29-3/h4-6,11-13,16-17,26H,1,7-10H2,2-3H3,(H-,22,27,28)/p+1/b6-5-,25-14+.
What are the key properties of (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium?
(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium has a molecular weight of 399.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium is sourced from PubChem (CID 170361041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).