(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C22H22ClN3O5 — CID 11059305

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCc1ccc2[nH]c(=O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIInChI=1S/C22H22ClN3O5/c1-13-2-3-17-18(8-13)26(21(27)24-17)15-4-6-25(7-5-15)22(28)29-11-14-9-19-20(10-16(14)23)31-12-30-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,24,27)
InChIKeyAVZYITTXCBCGLR-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.99
Rot. Bonds3

About (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 11059305) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID11059305
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCc1ccc2[nH]c(=O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIInChI=1S/C22H22ClN3O5/c1-13-2-3-17-18(8-13)26(21(27)24-17)15-4-6-25(7-5-15)22(28)29-11-14-9-19-20(10-16(14)23)31-12-30-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,24,27)
InChIKeyAVZYITTXCBCGLR-UHFFFAOYSA-N
XLogP3.99
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 11059305) is (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is Cc1ccc2[nH]c(=O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is AVZYITTXCBCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-13-2-3-17-18(8-13)26(21(27)24-17)15-4-6-25(7-5-15)22(28)29-11-14-9-19-20(10-16(14)23)31-12-30-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,24,27).
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11059305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).