1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine

C57H111N9O4 — CID 161380375

IUPAC1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine
SMILESCC(C)(C)OCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCCN(CC2CN(C(C)(C)C)C2)CC1.CC(C)(C)OCCN1CC[C@@H](Oc2cnc(C(C)(C)C)cn2)C1
InChIInChI=1S/C20H41N3O.C19H39N3O.C18H31N3O2/c1-19(2,3)23-13-11-22(12-14-23)17-18-7-9-21(10-8-18)15-16-24-20(4,5)6;1-18(2,3)22-15-17(16-22)14-21-9-7-8-20(10-11-21)12-13-23-19(4,5)6;1-17(2,3)15-11-20-16(12-19-15)23-14-7-8-21(13-14)9-10-22-18(4,5)6/h18H,7-17H2,1-6H3;17H,7-16H2,1-6H3;11-12,14H,7-10,13H2,1-6H3/t;;14-/m..1/s1
InChIKeyVRQHZAXZPSPHRT-FDTWOBDVSA-N
MW986.57 g/mol
LogP8.51
Rot. Bonds15

About 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine

1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine (PubChem CID 161380375) has the molecular formula C57H111N9O4 and a molecular weight of 986.57 g/mol. Its IUPAC name is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine.

Molecular Properties

Compound Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine
PubChem CID161380375
Molecular FormulaC57H111N9O4
Molecular Weight986.57 g/mol
Exact Mass985.88
IUPAC Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine
SMILESCC(C)(C)OCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCCN(CC2CN(C(C)(C)C)C2)CC1.CC(C)(C)OCCN1CC[C@@H](Oc2cnc(C(C)(C)C)cn2)C1
InChIInChI=1S/C20H41N3O.C19H39N3O.C18H31N3O2/c1-19(2,3)23-13-11-22(12-14-23)17-18-7-9-21(10-8-18)15-16-24-20(4,5)6;1-18(2,3)22-15-17(16-22)14-21-9-7-8-20(10-11-21)12-13-23-19(4,5)6;1-17(2,3)15-11-20-16(12-19-15)23-14-7-8-21(13-14)9-10-22-18(4,5)6/h18H,7-17H2,1-6H3;17H,7-16H2,1-6H3;11-12,14H,7-10,13H2,1-6H3/t;;14-/m..1/s1
InChIKeyVRQHZAXZPSPHRT-FDTWOBDVSA-N
XLogP8.51
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.57
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine 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 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine?
The IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine (CID 161380375) is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine.
What is the SMILES notation for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine?
The canonical SMILES for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine is CC(C)(C)OCCN1CCC(CN2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCCN(CC2CN(C(C)(C)C)C2)CC1.CC(C)(C)OCCN1CC[C@@H](Oc2cnc(C(C)(C)C)cn2)C1.
What is the InChIKey of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine?
The InChIKey is VRQHZAXZPSPHRT-FDTWOBDVSA-N. The full InChI is InChI=1S/C20H41N3O.C19H39N3O.C18H31N3O2/c1-19(2,3)23-13-11-22(12-14-23)17-18-7-9-21(10-8-18)15-16-24-20(4,5)6;1-18(2,3)22-15-17(16-22)14-21-9-7-8-20(10-11-21)12-13-23-19(4,5)6;1-17(2,3)15-11-20-16(12-19-15)23-14-7-8-21(13-14)9-10-22-18(4,5)6/h18H,7-17H2,1-6H3;17H,7-16H2,1-6H3;11-12,14H,7-10,13H2,1-6H3/t;;14-/m..1/s1.
What are the key properties of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine?
1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine has a molecular weight of 986.57 g/mol, XLogP of 8.51, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepane;1-tert-butyl-4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazine;2-tert-butyl-5-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]oxypyrazine is sourced from PubChem (CID 161380375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).