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

C19H32N4O3 — CID 24883206

IUPACmethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-26-19(25)22-12-6-14(7-13-22)21-10-8-15(9-11-21)23-17-5-3-2-4-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t16-,17-/m0/s1
InChIKeyDCAUAGVMSPDZLB-IRXDYDNUSA-N
MW364.49 g/mol
LogP2.02
Rot. Bonds2

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

methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 24883206) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID24883206
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Namemethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C19H32N4O3/c1-26-19(25)22-12-6-14(7-13-22)21-10-8-15(9-11-21)23-17-5-3-2-4-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t16-,17-/m0/s1
InChIKeyDCAUAGVMSPDZLB-IRXDYDNUSA-N
XLogP2.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 24883206) is methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DCAUAGVMSPDZLB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-26-19(25)22-12-6-14(7-13-22)21-10-8-15(9-11-21)23-17-5-3-2-4-16(17)20-18(23)24/h14-17H,2-13H2,1H3,(H,20,24)/t16-,17-/m0/s1.
What are the key properties of methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).