[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate

C33H48N2O4 — CID 155748620

IUPAC[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(OC(=O)CCC2CN2C)cc(CCCCC)cc1OC(=O)CCC1CN1C
InChIInChI=1S/C33H48N2O4/c1-7-8-9-10-24-18-29(38-31(36)15-12-25-20-34(25)5)33(28-17-23(4)11-14-27(28)22(2)3)30(19-24)39-32(37)16-13-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3
InChIKeyXDQVQSDAZMLQSR-UHFFFAOYSA-N
MW536.76 g/mol
LogP6.43
Rot. Bonds14

About [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate

[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate (PubChem CID 155748620) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate.

Molecular Properties

Compound Name[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
PubChem CID155748620
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Name[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(OC(=O)CCC2CN2C)cc(CCCCC)cc1OC(=O)CCC1CN1C
InChIInChI=1S/C33H48N2O4/c1-7-8-9-10-24-18-29(38-31(36)15-12-25-20-34(25)5)33(28-17-23(4)11-14-27(28)22(2)3)30(19-24)39-32(37)16-13-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3
InChIKeyXDQVQSDAZMLQSR-UHFFFAOYSA-N
XLogP6.43
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
CID 155447794
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-benzylaziridin-2-yl)propanoate
CID 155748637
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate
CID 164935520
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
CID 155447783
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate?
The IUPAC name of [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate (CID 155748620) is [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate.
What is the SMILES notation for [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate?
The canonical SMILES for [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate is C=C(C)C1CCC(C)=CC1c1c(OC(=O)CCC2CN2C)cc(CCCCC)cc1OC(=O)CCC1CN1C.
What is the InChIKey of [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate?
The InChIKey is XDQVQSDAZMLQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-7-8-9-10-24-18-29(38-31(36)15-12-25-20-34(25)5)33(28-17-23(4)11-14-27(28)22(2)3)30(19-24)39-32(37)16-13-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3.
What are the key properties of [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate?
[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate has a molecular weight of 536.76 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate is sourced from PubChem (CID 155748620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).