propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate

C23H40N4O3 — CID 66757022

IUPACpropan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H40N4O3/c1-4-23(11-15-25(16-12-23)22(29)30-17(2)3)26-13-9-18(10-14-26)27-20-8-6-5-7-19(20)24-21(27)28/h17-20H,4-16H2,1-3H3,(H,24,28)/t19-,20-/m0/s1
InChIKeyZILONDDNNQKVBD-PMACEKPBSA-N
MW420.60 g/mol
LogP3.58
Rot. Bonds4

About propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate

propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate (PubChem CID 66757022) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate
PubChem CID66757022
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Namepropan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H40N4O3/c1-4-23(11-15-25(16-12-23)22(29)30-17(2)3)26-13-9-18(10-14-26)27-20-8-6-5-7-19(20)24-21(27)28/h17-20H,4-16H2,1-3H3,(H,24,28)/t19-,20-/m0/s1
InChIKeyZILONDDNNQKVBD-PMACEKPBSA-N
XLogP3.58
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Azd-6088
CID 25221108
2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883204
propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
CID 25195463
2-fluoroethyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-3-methyl-pyrrolidine-1-carboxylate
CID 25221226
cis (+/-)-ethyl 4-(2-oxooctahydro-1H-benzimidazol-1-yl)-1,4'-bipiperidine-1'-carboxylate
CID 23627925
ethyl (3R)-3-[4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24882725
ethyl (3S)-3-[4-[(3aR,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24882726
ethyl (3S)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24882727
ethyl (3R)-3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24882728
Tert-butyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]piperidine-1-carboxylate
CID 24882729
Isopropyl 4-((3aS,7aS)-2-oxooctahydro-1H-benzo[d]imidazol-1-yl)-1,4'-bipiperidine-1'-carboxylate
CID 24882982
ethyl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate (CID 66757022) is propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate is CCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate?
The InChIKey is ZILONDDNNQKVBD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-4-23(11-15-25(16-12-23)22(29)30-17(2)3)26-13-9-18(10-14-26)27-20-8-6-5-7-19(20)24-21(27)28/h17-20H,4-16H2,1-3H3,(H,24,28)/t19-,20-/m0/s1.
What are the key properties of propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate?
propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 66757022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).