(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C40H64N2O4 — CID 89141872

IUPAC(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C40H64N2O4/c1-5-6-7-9-12-29-21-36(46-35(29)25-41-19-15-31(16-20-41)42-17-10-8-11-18-42)39-24-32-28(4)13-14-33(32)38(26-43)23-30(39)22-34(27(2)3)40(38,39)37(44)45/h22,26-33,35-36H,5-21,23-25H2,1-4H3,(H,44,45)/t28-,29?,30?,32-,33-,35?,36?,38?,39?,40?/m1/s1
InChIKeyRCAHASXULLGGOH-KEXWYJMBSA-N
MW636.96 g/mol
LogP7.61
Rot. Bonds12

About (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 89141872) has the molecular formula C40H64N2O4 and a molecular weight of 636.96 g/mol. Its IUPAC name is (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID89141872
Molecular FormulaC40H64N2O4
Molecular Weight636.96 g/mol
Exact Mass636.49
IUPAC Name(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C40H64N2O4/c1-5-6-7-9-12-29-21-36(46-35(29)25-41-19-15-31(16-20-41)42-17-10-8-11-18-42)39-24-32-28(4)13-14-33(32)38(26-43)23-30(39)22-34(27(2)3)40(38,39)37(44)45/h22,26-33,35-36H,5-21,23-25H2,1-4H3,(H,44,45)/t28-,29?,30?,32-,33-,35?,36?,38?,39?,40?/m1/s1
InChIKeyRCAHASXULLGGOH-KEXWYJMBSA-N
XLogP7.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 89141872) is (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is RCAHASXULLGGOH-KEXWYJMBSA-N. The full InChI is InChI=1S/C40H64N2O4/c1-5-6-7-9-12-29-21-36(46-35(29)25-41-19-15-31(16-20-41)42-17-10-8-11-18-42)39-24-32-28(4)13-14-33(32)38(26-43)23-30(39)22-34(27(2)3)40(38,39)37(44)45/h22,26-33,35-36H,5-21,23-25H2,1-4H3,(H,44,45)/t28-,29?,30?,32-,33-,35?,36?,38?,39?,40?/m1/s1.
What are the key properties of (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 636.96 g/mol, XLogP of 7.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R)-9-formyl-2-[4-hexyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]oxolan-2-yl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 89141872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).