4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

C27H36N2O4 — CID 73387573

IUPAC4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCn3ccnc3)cc1OC2(C)C
InChIInChI=1S/C27H36N2O4/c1-18-8-9-21-20(14-18)24-22(30)15-19(16-23(24)33-27(21,4)5)26(2,3)25(31)32-13-7-6-11-29-12-10-28-17-29/h8,10,12,15-17,20-21,30H,6-7,9,11,13-14H2,1-5H3/t20-,21-/m1/s1
InChIKeyUALDUWDMSJRDJS-NHCUHLMSSA-N
MW452.60 g/mol
LogP5.50
Rot. Bonds7

About 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate

4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate (PubChem CID 73387573) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
PubChem CID73387573
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCn3ccnc3)cc1OC2(C)C
InChIInChI=1S/C27H36N2O4/c1-18-8-9-21-20(14-18)24-22(30)15-19(16-23(24)33-27(21,4)5)26(2,3)25(31)32-13-7-6-11-29-12-10-28-17-29/h8,10,12,15-17,20-21,30H,6-7,9,11,13-14H2,1-5H3/t20-,21-/m1/s1
InChIKeyUALDUWDMSJRDJS-NHCUHLMSSA-N
XLogP5.50
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The IUPAC name of 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate (CID 73387573) is 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate.
What is the SMILES notation for 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The canonical SMILES for 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCn3ccnc3)cc1OC2(C)C.
What is the InChIKey of 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
The InChIKey is UALDUWDMSJRDJS-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-18-8-9-21-20(14-18)24-22(30)15-19(16-23(24)33-27(21,4)5)26(2,3)25(31)32-13-7-6-11-29-12-10-28-17-29/h8,10,12,15-17,20-21,30H,6-7,9,11,13-14H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate?
4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate has a molecular weight of 452.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoate is sourced from PubChem (CID 73387573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).