N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

C27H35N5O3 — CID 165162153

IUPACN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N2CCCC2)[n+]1[O-]
InChIInChI=1S/C27H35N5O3/c1-18(2)23-7-6-8-24(32(23)35)26(33)28-22-15-19-17-31(20-9-11-27(3,34)12-10-20)29-21(19)16-25(22)30-13-4-5-14-30/h6-8,15-18,20,34H,4-5,9-14H2,1-3H3,(H,28,33)
InChIKeyRNNFDCIOHSAANV-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.51
Rot. Bonds5

About N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162153) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
PubChem CID165162153
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC NameN-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
SMILESCC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N2CCCC2)[n+]1[O-]
InChIInChI=1S/C27H35N5O3/c1-18(2)23-7-6-8-24(32(23)35)26(33)28-22-15-19-17-31(20-9-11-27(3,34)12-10-20)29-21(19)16-25(22)30-13-4-5-14-30/h6-8,15-18,20,34H,4-5,9-14H2,1-3H3,(H,28,33)
InChIKeyRNNFDCIOHSAANV-UHFFFAOYSA-N
XLogP4.51
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-benzyl-N-(9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3'',2'':4,5]pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrazole-4-carboxamide
CID 138805970
US9951086, Example 79
CID 118172856
US9951086, Example 205
CID 118172889
US9951086, Example 204
CID 118172900
US9951086, Example 203
CID 118172940
US9951086, Example 2
CID 118173109
US9951086, Example 86
CID 118173132
US9951086, Example 81
CID 118173133
US9951086, Example 202
CID 118173159
US9951086, Example 201
CID 118173160
US9951086, Example 107
CID 118182511
US9951086, Example 100
CID 118182646

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162153) is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is CC(C)c1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N2CCCC2)[n+]1[O-].
What is the InChIKey of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
The InChIKey is RNNFDCIOHSAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-18(2)23-7-6-8-24(32(23)35)26(33)28-22-15-19-17-31(20-9-11-27(3,34)12-10-20)29-21(19)16-25(22)30-13-4-5-14-30/h6-8,15-18,20,34H,4-5,9-14H2,1-3H3,(H,28,33).
What are the key properties of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?
N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).