2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane

C40H87N7 — CID 159923905

IUPAC2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane
SMILESCC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2.2C9H20N2.C8H17N.C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11;1-8(2,3)9-6-4-5-7-9;1-2/h11H,4-10H2,1-3H3;5-8H2,1-4H3;9H,4-8H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyNYTMYLVTEMFEFD-UHFFFAOYSA-N
MW666.19 g/mol
LogP6.93
Rot. Bonds1

About 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane

2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane (PubChem CID 159923905) has the molecular formula C40H87N7 and a molecular weight of 666.19 g/mol. Its IUPAC name is 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane
PubChem CID159923905
Molecular FormulaC40H87N7
Molecular Weight666.19 g/mol
Exact Mass665.70
IUPAC Name2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane
SMILESCC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2.2C9H20N2.C8H17N.C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11;1-8(2,3)9-6-4-5-7-9;1-2/h11H,4-10H2,1-3H3;5-8H2,1-4H3;9H,4-8H2,1-3H3;4-7H2,1-3H3;1-2H3
InChIKeyNYTMYLVTEMFEFD-UHFFFAOYSA-N
XLogP6.93
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.19
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane (CID 159923905) is 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane is CC.CC(C)(C)N1CCCC1.CC(C)(C)N1CCN2CCCCC2C1.CC(C)N1CCCN(C)CC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane?
The InChIKey is NYTMYLVTEMFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2C9H20N2.C8H17N.C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)11-6-4-5-10(3)7-8-11;1-8(2,3)9-6-4-5-7-9;1-2/h11H,4-10H2,1-3H3;5-8H2,1-4H3;9H,4-8H2,1-3H3;4-7H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane?
2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane has a molecular weight of 666.19 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpyrrolidine;ethane;1-methyl-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 159923905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).