[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate

C19H28ClN3O6 — CID 20652151

IUPAC[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate
SMILESCC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COC(OC(=O)NCCCl)C12
InChIInChI=1S/C19H28ClN3O6/c1-19-14(29-19)10-12-13(16(25)23-6-4-22(5-7-23)8-9-24)11-27-17(15(12)19)28-18(26)21-3-2-20/h11-12,14-15,17,24H,2-10H2,1H3,(H,21,26)
InChIKeyHRIOHBLMUGOJBK-UHFFFAOYSA-N
MW429.90 g/mol
LogP0.12
Rot. Bonds6

About [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate

[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate (PubChem CID 20652151) has the molecular formula C19H28ClN3O6 and a molecular weight of 429.90 g/mol. Its IUPAC name is [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate
PubChem CID20652151
Molecular FormulaC19H28ClN3O6
Molecular Weight429.90 g/mol
Exact Mass429.17
IUPAC Name[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate
SMILESCC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COC(OC(=O)NCCCl)C12
InChIInChI=1S/C19H28ClN3O6/c1-19-14(29-19)10-12-13(16(25)23-6-4-22(5-7-23)8-9-24)11-27-17(15(12)19)28-18(26)21-3-2-20/h11-12,14-15,17,24H,2-10H2,1H3,(H,21,26)
InChIKeyHRIOHBLMUGOJBK-UHFFFAOYSA-N
XLogP0.12
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate?
The IUPAC name of [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate (CID 20652151) is [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate.
What is the SMILES notation for [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate?
The canonical SMILES for [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate is CC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COC(OC(=O)NCCCl)C12.
What is the InChIKey of [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate?
The InChIKey is HRIOHBLMUGOJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O6/c1-19-14(29-19)10-12-13(16(25)23-6-4-22(5-7-23)8-9-24)11-27-17(15(12)19)28-18(26)21-3-2-20/h11-12,14-15,17,24H,2-10H2,1H3,(H,21,26).
What are the key properties of [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate?
[7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate has a molecular weight of 429.90 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-(2-chloroethyl)carbamate is sourced from PubChem (CID 20652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).