[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone

C29H48N4O — CID 153420705

IUPAC[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone
SMILESC=C(N1CCN(C(=O)C2CCC(C3CCC4C(CNN4CC4CCC4)C3)CC2)CC1)C1(C)CC1
InChIInChI=1S/C29H48N4O/c1-21(29(2)12-13-29)31-14-16-32(17-15-31)28(34)24-8-6-23(7-9-24)25-10-11-27-26(18-25)19-30-33(27)20-22-4-3-5-22/h22-27,30H,1,3-20H2,2H3
InChIKeyBSNKJGXODCZSIY-UHFFFAOYSA-N
MW468.73 g/mol
LogP4.66
Rot. Bonds6

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

[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone (PubChem CID 153420705) has the molecular formula C29H48N4O and a molecular weight of 468.73 g/mol. Its IUPAC name is [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone
PubChem CID153420705
Molecular FormulaC29H48N4O
Molecular Weight468.73 g/mol
Exact Mass468.38
IUPAC Name[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone
SMILESC=C(N1CCN(C(=O)C2CCC(C3CCC4C(CNN4CC4CCC4)C3)CC2)CC1)C1(C)CC1
InChIInChI=1S/C29H48N4O/c1-21(29(2)12-13-29)31-14-16-32(17-15-31)28(34)24-8-6-23(7-9-24)25-10-11-27-26(18-25)19-30-33(27)20-22-4-3-5-22/h22-27,30H,1,3-20H2,2H3
InChIKeyBSNKJGXODCZSIY-UHFFFAOYSA-N
XLogP4.66
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)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
N-methyl-N-[3-[4-[4-(1-methylcyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420812
(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
[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 11890050
N-[3-[4-[4-(1-methylcyclobutanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]cyclopropanecarboxamide
CID 153420716
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406843
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
[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
[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
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-cyclopentylethanone
CID 39997538
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
[4-[3-(4-cyclooctyl-5-methyl-1,2,4-oxadiazolidin-3-yl)cyclohexyl]cyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 163690376

Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone?
The IUPAC name of [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) is [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone is C=C(N1CCN(C(=O)C2CCC(C3CCC4C(CNN4CC4CCC4)C3)CC2)CC1)C1(C)CC1.
What is the InChIKey of [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone?
The InChIKey is BSNKJGXODCZSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O/c1-21(29(2)12-13-29)31-14-16-32(17-15-31)28(34)24-8-6-23(7-9-24)25-10-11-27-26(18-25)19-30-33(27)20-22-4-3-5-22/h22-27,30H,1,3-20H2,2H3.
What are the key properties of [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone?
[4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone has a molecular weight of 468.73 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclobutylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindazol-5-yl]cyclohexyl]-[4-[1-(1-methylcyclopropyl)ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 153420705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).