[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

C25H42N4O3 — CID 153420738

IUPAC[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCC5C(CNN5CCO)C4)CC3)CC2)CC1
InChIInChI=1S/C25H42N4O3/c1-25(8-9-25)24(32)28-12-10-27(11-13-28)23(31)19-4-2-18(3-5-19)20-6-7-22-21(16-20)17-26-29(22)14-15-30/h18-22,26,30H,2-17H2,1H3
InChIKeySVCSLLLJPWMMNM-UHFFFAOYSA-N
MW446.64 g/mol
LogP1.86
Rot. Bonds5

About [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone

[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 153420738) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID153420738
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(C(=O)C3CCC(C4CCC5C(CNN5CCO)C4)CC3)CC2)CC1
InChIInChI=1S/C25H42N4O3/c1-25(8-9-25)24(32)28-12-10-27(11-13-28)23(31)19-4-2-18(3-5-19)20-6-7-22-21(16-20)17-26-29(22)14-15-30/h18-22,26,30H,2-17H2,1H3
InChIKeySVCSLLLJPWMMNM-UHFFFAOYSA-N
XLogP1.86
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone
CID 153420705
(1-hydroxycyclopropyl)-[4-[1-[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl]cyclohexyl]ethenyl]piperazin-1-yl]methanone
CID 153420604
N-methyl-N-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420812
[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420589
[4-[1-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl)cyclohexyl]ethenyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 153420736
N-[3-[4-[4-(1-methylcyclobutanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420716
[4-(7-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420654
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)cyclohexyl]methanone
CID 153440540
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
[4-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-b]pyridazin-6-yl)cyclohexyl]-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]methanone
CID 153420693
[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl)cyclohexyl]methanone
CID 153420644
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methylpiperidin-3-yl)methanone
CID 43592211

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone (CID 153420738) is [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is CC1(C(=O)N2CCN(C(=O)C3CCC(C4CCC5C(CNN5CCO)C4)CC3)CC2)CC1.
What is the InChIKey of [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is SVCSLLLJPWMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-25(8-9-25)24(32)28-12-10-27(11-13-28)23(31)19-4-2-18(3-5-19)20-6-7-22-21(16-20)17-26-29(22)14-15-30/h18-22,26,30H,2-17H2,1H3.
What are the key properties of [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 446.64 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153420738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).