(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one

C44H75N3O — CID 170603302

IUPAC(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one
SMILESC=C(C)/C(=C\C(CC(=O)CC1C[C@@H](C)NCC1CC(CCC)C(C)CCCCC1=CCN=N1)=C(/C)C(C)(C)CC)CC1CCC(C)CC1
InChIInChI=1S/C44H75N3O/c1-11-15-37(33(6)16-13-14-17-42-22-23-46-47-42)26-41-30-45-34(7)24-40(41)29-43(48)28-39(35(8)44(9,10)12-2)27-38(31(3)4)25-36-20-18-32(5)19-21-36/h22,27,32-34,36-37,40-41,45H,3,11-21,23-26,28-30H2,1-2,4-10H3/b38-27-,39-35-/t32?,33?,34-,36?,37?,40?,41?/m1/s1
InChIKeyRUQBKORSWQWYAT-XAMIBHLDSA-N
MW662.10 g/mol
LogP12.77
Rot. Bonds20

About (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one

(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one (PubChem CID 170603302) has the molecular formula C44H75N3O and a molecular weight of 662.10 g/mol. Its IUPAC name is (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one
PubChem CID170603302
Molecular FormulaC44H75N3O
Molecular Weight662.10 g/mol
Exact Mass661.59
IUPAC Name(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one
SMILESC=C(C)/C(=C\C(CC(=O)CC1C[C@@H](C)NCC1CC(CCC)C(C)CCCCC1=CCN=N1)=C(/C)C(C)(C)CC)CC1CCC(C)CC1
InChIInChI=1S/C44H75N3O/c1-11-15-37(33(6)16-13-14-17-42-22-23-46-47-42)26-41-30-45-34(7)24-40(41)29-43(48)28-39(35(8)44(9,10)12-2)27-38(31(3)4)25-36-20-18-32(5)19-21-36/h22,27,32-34,36-37,40-41,45H,3,11-21,23-26,28-30H2,1-2,4-10H3/b38-27-,39-35-/t32?,33?,34-,36?,37?,40?,41?/m1/s1
InChIKeyRUQBKORSWQWYAT-XAMIBHLDSA-N
XLogP12.77
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.10
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one?
The IUPAC name of (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one (CID 170603302) is (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one.
What is the SMILES notation for (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one?
The canonical SMILES for (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one is C=C(C)/C(=C\C(CC(=O)CC1C[C@@H](C)NCC1CC(CCC)C(C)CCCCC1=CCN=N1)=C(/C)C(C)(C)CC)CC1CCC(C)CC1.
What is the InChIKey of (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one?
The InChIKey is RUQBKORSWQWYAT-XAMIBHLDSA-N. The full InChI is InChI=1S/C44H75N3O/c1-11-15-37(33(6)16-13-14-17-42-22-23-46-47-42)26-41-30-45-34(7)24-40(41)29-43(48)28-39(35(8)44(9,10)12-2)27-38(31(3)4)25-36-20-18-32(5)19-21-36/h22,27,32-34,36-37,40-41,45H,3,11-21,23-26,28-30H2,1-2,4-10H3/b38-27-,39-35-/t32?,33?,34-,36?,37?,40?,41?/m1/s1.
What are the key properties of (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one?
(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one has a molecular weight of 662.10 g/mol, XLogP of 12.77, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one is sourced from PubChem (CID 170603302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).