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

C22H38N4O3 — CID 66757278

IUPACpropan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C22H38N4O3/c1-16(2)29-21(28)24-14-10-22(3,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h16-19H,4-15H2,1-3H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyZXKUTOMRBVXFKV-RBUKOAKNSA-N
MW406.57 g/mol
LogP3.19
Rot. Bonds3

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

propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 66757278) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID66757278
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Namepropan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@H]43)CC2)CC1
InChIInChI=1S/C22H38N4O3/c1-16(2)29-21(28)24-14-10-22(3,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h16-19H,4-15H2,1-3H3,(H,23,27)/t18-,19+/m0/s1
InChIKeyZXKUTOMRBVXFKV-RBUKOAKNSA-N
XLogP3.19
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 66757278) is propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@H]43)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is ZXKUTOMRBVXFKV-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-16(2)29-21(28)24-14-10-22(3,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h16-19H,4-15H2,1-3H3,(H,23,27)/t18-,19+/m0/s1.
What are the key properties of propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
propan-2-yl 4-[4-[(3aS,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 3.19, 3 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,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 66757278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).