6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

C27H33N5O3 — CID 165162110

IUPAC6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(N4CCCC4)cc3n2)CC1
InChIInChI=1S/C27H33N5O3/c1-27(34)11-9-20(10-12-27)31-17-19-15-22(25(16-21(19)29-31)30-13-2-3-14-30)28-26(33)24-6-4-5-23(32(24)35)18-7-8-18/h4-6,15-18,20,34H,2-3,7-14H2,1H3,(H,28,33)
InChIKeyUBYIREBCRUSCMW-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.27
Rot. Bonds5

About 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162110) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID165162110
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(N4CCCC4)cc3n2)CC1
InChIInChI=1S/C27H33N5O3/c1-27(34)11-9-20(10-12-27)31-17-19-15-22(25(16-21(19)29-31)30-13-2-3-14-30)28-26(33)24-6-4-5-23(32(24)35)18-7-8-18/h4-6,15-18,20,34H,2-3,7-14H2,1H3,(H,28,33)
InChIKeyUBYIREBCRUSCMW-UHFFFAOYSA-N
XLogP4.27
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.27
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

N-[7-cyclopropyl-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 147394543
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711098
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711099
US9951086, Example 33
CID 118173011
US9951086, Example 79
CID 118172856
US9951086, Example 205
CID 118172889
US9951086, Example 204
CID 118172900
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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162110) is 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C5CC5)[n+]4[O-])c(N4CCCC4)cc3n2)CC1.
What is the InChIKey of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is UBYIREBCRUSCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(34)11-9-20(10-12-27)31-17-19-15-22(25(16-21(19)29-31)30-13-2-3-14-30)28-26(33)24-6-4-5-23(32(24)35)18-7-8-18/h4-6,15-18,20,34H,2-3,7-14H2,1H3,(H,28,33).
What are the key properties of 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).