[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

C26H44N4O — CID 153420736

IUPAC[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
SMILESC=C(C1CCC(C2CCC3C(C2)C(C)NN3C)CC1)N1CCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C26H44N4O/c1-18-23-17-22(9-10-24(23)28(4)27-18)21-7-5-20(6-8-21)19(2)29-13-15-30(16-14-29)25(31)26(3)11-12-26/h18,20-24,27H,2,5-17H2,1,3-4H3
InChIKeyYDCVRCGVFBHFQE-UHFFFAOYSA-N
MW428.67 g/mol
LogP3.87
Rot. Bonds4

About [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

[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 (PubChem CID 153420736) has the molecular formula C26H44N4O and a molecular weight of 428.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID153420736
Molecular FormulaC26H44N4O
Molecular Weight428.67 g/mol
Exact Mass428.35
IUPAC Name[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
SMILESC=C(C1CCC(C2CCC3C(C2)C(C)NN3C)CC1)N1CCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C26H44N4O/c1-18-23-17-22(9-10-24(23)28(4)27-18)21-7-5-20(6-8-21)19(2)29-13-15-30(16-14-29)25(31)26(3)11-12-26/h18,20-24,27H,2,5-17H2,1,3-4H3
InChIKeyYDCVRCGVFBHFQE-UHFFFAOYSA-N
XLogP3.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 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
(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
[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
[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
N-methyl-N-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420812
[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-[4-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindazol-6-yl)cyclohexyl]methanone
CID 153420644
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-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone
CID 153420705
(4-aminopiperidin-1-yl)-(1-methylcyclopropyl)methanone;hydrochloride
CID 166001469
[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
[4-(2,5-dimethylcyclohexyl)cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153420618

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C1CCC(C2CCC3C(C2)C(C)NN3C)CC1)N1CCN(C(=O)C2(C)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is YDCVRCGVFBHFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O/c1-18-23-17-22(9-10-24(23)28(4)27-18)21-7-5-20(6-8-21)19(2)29-13-15-30(16-14-29)25(31)26(3)11-12-26/h18,20-24,27H,2,5-17H2,1,3-4H3.
What are the key properties of [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?
[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 has a molecular weight of 428.67 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 153420736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).