6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide

C24H28N4O4+2 — CID 170355675

IUPAC6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=C/[N+](=C\C1CCC(O)CC1)N=2
InChIInChI=1S/C24H27N4O4/c1-32-23-12-19-17(14-27(26-19)13-15-5-9-18(29)10-6-15)11-20(23)25-24(30)22-4-2-3-21(28(22)31)16-7-8-16/h2-4,11-16,18,29H,5-10H2,1H3,(H-,25,30,31)/q+1/p+1/b27-13+
InChIKeyAFNFJBMDOGOCCZ-UVHMKAGCSA-O
MW436.51 g/mol
LogP1.27
Rot. Bonds5

About 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide

6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide (PubChem CID 170355675) has the molecular formula C24H28N4O4+2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide
PubChem CID170355675
Molecular FormulaC24H28N4O4+2
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=C/[N+](=C\C1CCC(O)CC1)N=2
InChIInChI=1S/C24H27N4O4/c1-32-23-12-19-17(14-27(26-19)13-15-5-9-18(29)10-6-15)11-20(23)25-24(30)22-4-2-3-21(28(22)31)16-7-8-16/h2-4,11-16,18,29H,5-10H2,1H3,(H-,25,30,31)/q+1/p+1/b27-13+
InChIKeyAFNFJBMDOGOCCZ-UVHMKAGCSA-O
XLogP1.27
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide (CID 170355675) is 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide is COc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=C/[N+](=C\C1CCC(O)CC1)N=2.
What is the InChIKey of 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide?
The InChIKey is AFNFJBMDOGOCCZ-UVHMKAGCSA-O. The full InChI is InChI=1S/C24H27N4O4/c1-32-23-12-19-17(14-27(26-19)13-15-5-9-18(29)10-6-15)11-20(23)25-24(30)22-4-2-3-21(28(22)31)16-7-8-16/h2-4,11-16,18,29H,5-10H2,1H3,(H-,25,30,31)/q+1/p+1/b27-13+.
What are the key properties of 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide?
6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170355675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).