[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C24H39N3O4 — CID 153420784

IUPAC[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCOC1CC(C2CCC3CCNC3C2)CCC1C(=O)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C24H39N3O4/c1-31-21-15-18(17-3-2-16-6-9-25-20(16)14-17)4-5-19(21)22(28)26-10-12-27(13-11-26)23(29)24(30)7-8-24/h16-21,25,30H,2-15H2,1H3
InChIKeyCUXVFEQHNWNOHM-UHFFFAOYSA-N
MW433.59 g/mol
LogP1.39
Rot. Bonds4

About [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 153420784) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID153420784
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESCOC1CC(C2CCC3CCNC3C2)CCC1C(=O)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C24H39N3O4/c1-31-21-15-18(17-3-2-16-6-9-25-20(16)14-17)4-5-19(21)22(28)26-10-12-27(13-11-26)23(29)24(30)7-8-24/h16-21,25,30H,2-15H2,1H3
InChIKeyCUXVFEQHNWNOHM-UHFFFAOYSA-N
XLogP1.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(7-chloro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-2-fluorocyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 153313172
[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-(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-hydroxy-4-methylpiperidin-1-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 81103357
[2-[2-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]propyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 135196273
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376
4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbaldehyde
CID 141433309
2-(azetidin-3-yl)-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]cyclohexyl]cyclohexyl]acetamide
CID 140845379
(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
CID 100654235
methyl 2-piperidin-4-ylpiperidine-4-carboxylate
CID 105484069

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 153420784) is [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is COC1CC(C2CCC3CCNC3C2)CCC1C(=O)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is CUXVFEQHNWNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-31-21-15-18(17-3-2-16-6-9-25-20(16)14-17)4-5-19(21)22(28)26-10-12-27(13-11-26)23(29)24(30)7-8-24/h16-21,25,30H,2-15H2,1H3.
What are the key properties of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 433.59 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-yl)-2-methoxycyclohexyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 153420784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).