(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium

C22H29N4O4+ — CID 170361051

IUPAC(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium
SMILESC=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OCC
InChIInChI=1S/C22H28N4O4/c1-4-6-7-15(3)26(29)22(28)23-20-12-16-14-25(17-8-10-18(27)11-9-17)24-19(16)13-21(20)30-5-2/h4,6-7,12-14,17-18,27H,1,5,8-11H2,2-3H3,(H-,23,28,29)/p+1/b7-6-,26-15+
InChIKeyZDVPBRHWEVSQCU-DFSHTJFESA-O
MW413.50 g/mol
LogP4.05
Rot. Bonds6

About (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium

(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium (PubChem CID 170361051) has the molecular formula C22H29N4O4+ and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium.

Molecular Properties

Compound Name(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium
PubChem CID170361051
Molecular FormulaC22H29N4O4+
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium
SMILESC=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OCC
InChIInChI=1S/C22H28N4O4/c1-4-6-7-15(3)26(29)22(28)23-20-12-16-14-25(17-8-10-18(27)11-9-17)24-19(16)13-21(20)30-5-2/h4,6-7,12-14,17-18,27H,1,5,8-11H2,2-3H3,(H-,23,28,29)/p+1/b7-6-,26-15+
InChIKeyZDVPBRHWEVSQCU-DFSHTJFESA-O
XLogP4.05
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.05
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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Related Compounds

(E)-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxy-[[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]carbamoyl]azanium
CID 170361041
N-[6-ethoxy-2-(4-formylcyclohexyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437685
N-(2-cyclohexyl-6-ethoxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155752149
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278
6-cyclopropyl-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 167618895
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162227
N-[2-(4-ethylcyclohexyl)-6-methoxyindazol-5-yl]pyridine-2-carboxamide
CID 155448816
N-[6-methoxy-2-(4-methylcyclohexyl)indazol-5-yl]pyrimidine-4-carboxamide
CID 155448826
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 176755708
6-(difluoromethyl)-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162351
N-[2-(4-formylcyclohexyl)-6-methoxyindazol-5-yl]oxane-2-carboxamide
CID 163283437
N-[2-(4-formylcyclohexyl)-6-methoxyindazol-5-yl]pyrimidine-5-carboxamide
CID 155437502

Frequently Asked Questions

What is the IUPAC name of (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium?
The IUPAC name of (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium (CID 170361051) is (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium.
What is the SMILES notation for (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium?
The canonical SMILES for (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium is C=C/C=C\C(C)=[N+](\O)C(=O)Nc1cc2cn(C3CCC(O)CC3)nc2cc1OCC.
What is the InChIKey of (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium?
The InChIKey is ZDVPBRHWEVSQCU-DFSHTJFESA-O. The full InChI is InChI=1S/C22H28N4O4/c1-4-6-7-15(3)26(29)22(28)23-20-12-16-14-25(17-8-10-18(27)11-9-17)24-19(16)13-21(20)30-5-2/h4,6-7,12-14,17-18,27H,1,5,8-11H2,2-3H3,(H-,23,28,29)/p+1/b7-6-,26-15+.
What are the key properties of (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium?
(E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium has a molecular weight of 413.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[6-ethoxy-2-(4-hydroxycyclohexyl)indazol-5-yl]carbamoyl-[(3Z)-hexa-3,5-dien-2-ylidene]-hydroxyazanium is sourced from PubChem (CID 170361051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).