[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

C32H51N3O6 — CID 173063147

IUPAC[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C=C[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=CCC1CCC(NC(=O)C=CC(C)OC(=O)N2CCN(CCO)CC2)CC1
InChIInChI=1S/C32H51N3O6/c1-24(6-13-28-21-32(23-39-32)22-31(3,4)41-28)5-8-26-9-11-27(12-10-26)33-29(37)14-7-25(2)40-30(38)35-17-15-34(16-18-35)19-20-36/h5-7,13-14,25-28,36H,8-12,15-23H2,1-4H3,(H,33,37)/t25?,26?,27?,28-,32-/m1/s1
InChIKeyWXEJWIYFXLOJFQ-BFXTVXQBSA-N
MW573.78 g/mol
LogP3.97
Rot. Bonds10

About [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 173063147) has the molecular formula C32H51N3O6 and a molecular weight of 573.78 g/mol. Its IUPAC name is [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID173063147
Molecular FormulaC32H51N3O6
Molecular Weight573.78 g/mol
Exact Mass573.38
IUPAC Name[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C=C[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=CCC1CCC(NC(=O)C=CC(C)OC(=O)N2CCN(CCO)CC2)CC1
InChIInChI=1S/C32H51N3O6/c1-24(6-13-28-21-32(23-39-32)22-31(3,4)41-28)5-8-26-9-11-27(12-10-26)33-29(37)14-7-25(2)40-30(38)35-17-15-34(16-18-35)19-20-36/h5-7,13-14,25-28,36H,8-12,15-23H2,1-4H3,(H,33,37)/t25?,26?,27?,28-,32-/m1/s1
InChIKeyWXEJWIYFXLOJFQ-BFXTVXQBSA-N
XLogP3.97
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide
CID 123972520
(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen
CID 143916406
[5-[[4-[5-[4-hydroxy-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 123430517
[(Z,2S)-5-[[4-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 76685131
[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
CID 44549995
1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate
CID 75057543
N-[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]-4-hydroxypentanamide
CID 76733289
[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4S)-4-(hydroxymethyl)-6,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-methylcarbamate
CID 144642364
[(Z,2S)-5-[[2-[(2E,4E)-5-[(2S,4R)-4-amino-4,6,6-trimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N,N-dimethylcarbamate
CID 144642321
(Z)-N-[4-[(2E,4E)-3-methyl-5-(4,6,6-trimethyloxan-2-yl)penta-2,4-dienyl]cyclohexyl]pent-2-enamide
CID 144642339
[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
CID 88928547
[(Z,2S)-5-[[2-[(2E,4E)-5-[(5S)-7,7-dimethyl-6-oxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] N-butylcarbamate
CID 129254273

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 173063147) is [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is CC(C=C[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=CCC1CCC(NC(=O)C=CC(C)OC(=O)N2CCN(CCO)CC2)CC1.
What is the InChIKey of [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is WXEJWIYFXLOJFQ-BFXTVXQBSA-N. The full InChI is InChI=1S/C32H51N3O6/c1-24(6-13-28-21-32(23-39-32)22-31(3,4)41-28)5-8-26-9-11-27(12-10-26)33-29(37)14-7-25(2)40-30(38)35-17-15-34(16-18-35)19-20-36/h5-7,13-14,25-28,36H,8-12,15-23H2,1-4H3,(H,33,37)/t25?,26?,27?,28-,32-/m1/s1.
What are the key properties of [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 573.78 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 173063147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).