1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane

C39H74N8 — CID 134268577

IUPAC1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane
SMILESCC(C)(C)CN1C(C2CCCCN2)CC(C2CCC(C3CC(C4CCCCN4)NC(C4CCCCN4)N3)CC2)NC1C1CCCCN1
InChIInChI=1S/C39H74N8/c1-39(2,3)26-47-36(30-13-5-9-21-41-30)25-34(46-38(47)32-15-7-11-23-43-32)28-18-16-27(17-19-28)33-24-35(29-12-4-8-20-40-29)45-37(44-33)31-14-6-10-22-42-31/h27-38,40-46H,4-26H2,1-3H3
InChIKeyOCMCHTQIQWLYGL-UHFFFAOYSA-N
MW655.08 g/mol
LogP4.41
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane

1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane (PubChem CID 134268577) has the molecular formula C39H74N8 and a molecular weight of 655.08 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane
PubChem CID134268577
Molecular FormulaC39H74N8
Molecular Weight655.08 g/mol
Exact Mass654.60
IUPAC Name1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane
SMILESCC(C)(C)CN1C(C2CCCCN2)CC(C2CCC(C3CC(C4CCCCN4)NC(C4CCCCN4)N3)CC2)NC1C1CCCCN1
InChIInChI=1S/C39H74N8/c1-39(2,3)26-47-36(30-13-5-9-21-41-30)25-34(46-38(47)32-15-7-11-23-43-32)28-18-16-27(17-19-28)33-24-35(29-12-4-8-20-40-29)45-37(44-33)31-14-6-10-22-42-31/h27-38,40-46H,4-26H2,1-3H3
InChIKeyOCMCHTQIQWLYGL-UHFFFAOYSA-N
XLogP4.41
TPSA87.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.08
LogP ≤ 54.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane (CID 134268577) is 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane is CC(C)(C)CN1C(C2CCCCN2)CC(C2CCC(C3CC(C4CCCCN4)NC(C4CCCCN4)N3)CC2)NC1C1CCCCN1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane?
The InChIKey is OCMCHTQIQWLYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N8/c1-39(2,3)26-47-36(30-13-5-9-21-41-30)25-34(46-38(47)32-15-7-11-23-43-32)28-18-16-27(17-19-28)33-24-35(29-12-4-8-20-40-29)45-37(44-33)31-14-6-10-22-42-31/h27-38,40-46H,4-26H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane?
1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane has a molecular weight of 655.08 g/mol, XLogP of 4.41, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[4-[2,6-di(piperidin-2-yl)-1,3-diazinan-4-yl]cyclohexyl]-2,6-di(piperidin-2-yl)-1,3-diazinane is sourced from PubChem (CID 134268577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).