3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol

C27H45NO2 — CID 170044296

IUPAC3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol
SMILESCCC1(O)CCCN(CCC2CCC3/C(=C/C=C4/CCCC(O)C4)CCCC23C)C1
InChIInChI=1S/C27H45NO2/c1-3-27(30)16-6-17-28(20-27)18-14-23-12-13-25-22(8-5-15-26(23,25)2)11-10-21-7-4-9-24(29)19-21/h10-11,23-25,29-30H,3-9,12-20H2,1-2H3/b21-10-,22-11+
InChIKeyGLOSMZNWUXGIBE-PANSPLHPSA-N
MW415.66 g/mol
LogP5.62
Rot. Bonds5

About 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol

3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol (PubChem CID 170044296) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol
PubChem CID170044296
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol
SMILESCCC1(O)CCCN(CCC2CCC3/C(=C/C=C4/CCCC(O)C4)CCCC23C)C1
InChIInChI=1S/C27H45NO2/c1-3-27(30)16-6-17-28(20-27)18-14-23-12-13-25-22(8-5-15-26(23,25)2)11-10-21-7-4-9-24(29)19-21/h10-11,23-25,29-30H,3-9,12-20H2,1-2H3/b21-10-,22-11+
InChIKeyGLOSMZNWUXGIBE-PANSPLHPSA-N
XLogP5.62
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043888
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-[difluoro(phosphanyl)methoxy]azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043218
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043272
(3Z)-3-[(2E)-2-[1-[3-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043340
(3Z)-3-[(2E)-2-[1-[5-(aminosulfanylamino)pentyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143867498
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(E)-5-hydroxy-5-methylhex-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143539657
(3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043991
(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde
CID 143867487
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
(3Z)-3-[(2E)-2-[(1R)-1-methyl-1-(pyrrolidin-1-ylmethyl)-2,3,3a,5,6,7-hexahydro-1aH-cyclopropa[i]inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170044006
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170046446
acetylene;N-[2-[2-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl-methylamino]ethyl]-2-ethylsulfanylcarbothioylsulfanylacetamide
CID 143916455

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol?
The IUPAC name of 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol (CID 170044296) is 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol.
What is the SMILES notation for 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol?
The canonical SMILES for 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol is CCC1(O)CCCN(CCC2CCC3/C(=C/C=C4/CCCC(O)C4)CCCC23C)C1.
What is the InChIKey of 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol?
The InChIKey is GLOSMZNWUXGIBE-PANSPLHPSA-N. The full InChI is InChI=1S/C27H45NO2/c1-3-27(30)16-6-17-28(20-27)18-14-23-12-13-25-22(8-5-15-26(23,25)2)11-10-21-7-4-9-24(29)19-21/h10-11,23-25,29-30H,3-9,12-20H2,1-2H3/b21-10-,22-11+.
What are the key properties of 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol?
3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol has a molecular weight of 415.66 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-[(4E)-4-[(2Z)-2-(3-hydroxycyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl]piperidin-3-ol is sourced from PubChem (CID 170044296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).