[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate

C36H60N2O2 — CID 153370599

IUPAC[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=C1CC[C@H](OC(=O)CCN2CCN(C)CC2)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C36H60N2O2/c1-27(2)10-7-11-29(4)33-13-8-14-34-30(12-9-20-36(33,34)5)16-17-31-26-32(18-15-28(31)3)40-35(39)19-21-38-24-22-37(6)23-25-38/h16-17,27,29,32-34H,3,7-15,18-26H2,1-2,4-6H3/b30-16+,31-17+/t29-,32+,33-,34?,36-/m1/s1
InChIKeySQVDFIRYARPBMH-QERDIXOKSA-N
MW552.89 g/mol
LogP8.20
Rot. Bonds10

About [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate

[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 153370599) has the molecular formula C36H60N2O2 and a molecular weight of 552.89 g/mol. Its IUPAC name is [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID153370599
Molecular FormulaC36H60N2O2
Molecular Weight552.89 g/mol
Exact Mass552.47
IUPAC Name[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESC=C1CC[C@H](OC(=O)CCN2CCN(C)CC2)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C36H60N2O2/c1-27(2)10-7-11-29(4)33-13-8-14-34-30(12-9-20-36(33,34)5)16-17-31-26-32(18-15-28(31)3)40-35(39)19-21-38-24-22-37(6)23-25-38/h16-17,27,29,32-34H,3,7-15,18-26H2,1-2,4-6H3/b30-16+,31-17+/t29-,32+,33-,34?,36-/m1/s1
InChIKeySQVDFIRYARPBMH-QERDIXOKSA-N
XLogP8.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Related Compounds

[(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hexadecanoate
CID 6439029
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hexadecanoate
CID 15078102
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 10455176
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-methylpropanoate
CID 174180203
[(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
CID 6440809
[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
CID 54152968
(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 122600419
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
CID 59361078
[(1S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-cyanobutanoate
CID 90843475
[(1S,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] prop-2-enoate
CID 59361094
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362

Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate (CID 153370599) is [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate is C=C1CC[C@H](OC(=O)CCN2CCN(C)CC2)C/C1=C\C=C1/CCC[C@@]2(C)C1CCC[C@@H]2[C@H](C)CCCC(C)C.
What is the InChIKey of [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is SQVDFIRYARPBMH-QERDIXOKSA-N. The full InChI is InChI=1S/C36H60N2O2/c1-27(2)10-7-11-29(4)33-13-8-14-34-30(12-9-20-36(33,34)5)16-17-31-26-32(18-15-28(31)3)40-35(39)19-21-38-24-22-37(6)23-25-38/h16-17,27,29,32-34H,3,7-15,18-26H2,1-2,4-6H3/b30-16+,31-17+/t29-,32+,33-,34?,36-/m1/s1.
What are the key properties of [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate?
[(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 552.89 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-3-[(2E)-2-[(4aR,5R)-4a-methyl-5-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ylidene]ethylidene]-4-methylidenecyclohexyl] 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 153370599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).