2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane

C39H76N6 — CID 134339699

About 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane

2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 134339699) has the molecular formula C39H76N6 and a molecular weight of 629.08 g/mol. Its IUPAC name is 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
• PubChem CID: 134339699
• Molecular Formula: C39H76N6
• Molecular Weight: 629.08 g/mol
• Exact Mass: 628.61
• IUPAC Name: 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
• SMILES: C[C@H]1CN(CC(C)(C)CCC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)[C@@H](C)C4)C3)C2)CCC1N1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C39H76N6/c1-31-24-40(17-14-34(31)41-19-21-44(22-20-41)36(6,7)8)26-37(9,10)15-16-38(11,12)45-29-39(30-45)27-43(28-39)33-13-18-42(32(2)23-33)25-35(3,4)5/h31-34H,13-30H2,1-12H3/t31-,32-,33?,34?/m0/s1
• InChIKey: BHFIUJMHRMDNFU-URRMOVRVSA-N
• XLogP: 6.21
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?

The IUPAC name of 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 134339699) is 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

What is the SMILES notation for 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?

The canonical SMILES for 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is C[C@H]1CN(CC(C)(C)CCC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)[C@@H](C)C4)C3)C2)CCC1N1CCN(C(C)(C)C)CC1.

What is the InChIKey of 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?

The InChIKey is BHFIUJMHRMDNFU-URRMOVRVSA-N. The full InChI is InChI=1S/C39H76N6/c1-31-24-40(17-14-34(31)41-19-21-44(22-20-41)36(6,7)8)26-37(9,10)15-16-38(11,12)45-29-39(30-45)27-43(28-39)33-13-18-42(32(2)23-33)25-35(3,4)5/h31-34H,13-30H2,1-12H3/t31-,32-,33?,34?/m0/s1.

What are the key properties of 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?

2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 629.08 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3S)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 134339699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).