ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate

C20H34N4O3 — CID 163796966

IUPACethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N2CCC(N3C(=O)NC4CCCC[C@H]43)CC2)C1
InChIInChI=1S/C20H34N4O3/c1-2-27-19(25)14-22-10-7-16(13-22)23-11-8-15(9-12-23)24-18-6-4-3-5-17(18)21-20(24)26/h15-18H,2-14H2,1H3,(H,21,26)/t16?,17?,18-/m1/s1
InChIKeyNBQMWPNJRXPCPY-DAWZGUTISA-N
MW378.52 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate

ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate (PubChem CID 163796966) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate
PubChem CID163796966
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nameethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N2CCC(N3C(=O)NC4CCCC[C@H]43)CC2)C1
InChIInChI=1S/C20H34N4O3/c1-2-27-19(25)14-22-10-7-16(13-22)23-11-8-15(9-12-23)24-18-6-4-3-5-17(18)21-20(24)26/h15-18H,2-14H2,1H3,(H,21,26)/t16?,17?,18-/m1/s1
InChIKeyNBQMWPNJRXPCPY-DAWZGUTISA-N
XLogP1.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate (CID 163796966) is ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate is CCOC(=O)CN1CCC(N2CCC(N3C(=O)NC4CCCC[C@H]43)CC2)C1.
What is the InChIKey of ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate?
The InChIKey is NBQMWPNJRXPCPY-DAWZGUTISA-N. The full InChI is InChI=1S/C20H34N4O3/c1-2-27-19(25)14-22-10-7-16(13-22)23-11-8-15(9-12-23)24-18-6-4-3-5-17(18)21-20(24)26/h15-18H,2-14H2,1H3,(H,21,26)/t16?,17?,18-/m1/s1.
What are the key properties of ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate?
ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate has a molecular weight of 378.52 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 163796966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).