(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

C25H42N4O3 — CID 153420604

IUPAC(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
SMILESC=C(C1CCC(C2CCC3CNN(CCO)C3C2)CC1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H42N4O3/c1-18(27-10-12-28(13-11-27)24(31)25(32)8-9-25)19-2-4-20(5-3-19)21-6-7-22-17-26-29(14-15-30)23(22)16-21/h19-23,26,30,32H,1-17H2
InChIKeyFNXHOEFOTYCWQT-UHFFFAOYSA-N
MW446.64 g/mol
LogP1.57
Rot. Bonds6

About (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

(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 (PubChem CID 153420604) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153420604
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name(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
SMILESC=C(C1CCC(C2CCC3CNN(CCO)C3C2)CC1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H42N4O3/c1-18(27-10-12-28(13-11-27)24(31)25(32)8-9-25)19-2-4-20(5-3-19)21-6-7-22-17-26-29(14-15-30)23(22)16-21/h19-23,26,30,32H,1-17H2
InChIKeyFNXHOEFOTYCWQT-UHFFFAOYSA-N
XLogP1.57
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[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
[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
[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-[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
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(2-methylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)cyclohexyl]methanone
CID 153420588
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)cyclohexyl]cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 163690376
4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbaldehyde
CID 141433309
[4-(4-chloro-2-fluorocyclohexyl)cyclohexyl]-[(2R)-4-(1-hydroxycyclopropanecarbonyl)-2-(hydroxymethyl)piperazin-1-yl]methanone
CID 140845384
[4-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420647
[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)cyclohexanecarbonyl]piperidin-4-yl]-(1-hydroxycyclopropyl)methanone
CID 140816276

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C1CCC(C2CCC3CNN(CCO)C3C2)CC1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is FNXHOEFOTYCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-18(27-10-12-28(13-11-27)24(31)25(32)8-9-25)19-2-4-20(5-3-19)21-6-7-22-17-26-29(14-15-30)23(22)16-21/h19-23,26,30,32H,1-17H2.
What are the key properties of (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?
(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 has a molecular weight of 446.64 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153420604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).