6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane

C36H70N6 — CID 126671779

IUPAC6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)CCC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)C[C@@H]4C)C3)C2)CCC1N1CCN(C)CC1
InChIInChI=1S/C36H70N6/c1-29-22-39(16-11-31(29)40-19-17-37(10)18-20-40)24-34(6,7)13-14-35(8,9)42-27-36(28-42)25-41(26-36)32-12-15-38(21-30(32)2)23-33(3,4)5/h29-32H,11-28H2,1-10H3/t29-,30+,31?,32?/m1/s1
InChIKeyLUCWDBJSFZXGJJ-AYGJLWEQSA-N
MW587.00 g/mol
LogP4.90
Rot. Bonds9

About 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane

6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 126671779) has the molecular formula C36H70N6 and a molecular weight of 587.00 g/mol. Its IUPAC name is 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID126671779
Molecular FormulaC36H70N6
Molecular Weight587.00 g/mol
Exact Mass586.57
IUPAC Name6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)CCC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)C[C@@H]4C)C3)C2)CCC1N1CCN(C)CC1
InChIInChI=1S/C36H70N6/c1-29-22-39(16-11-31(29)40-19-17-37(10)18-20-40)24-34(6,7)13-14-35(8,9)42-27-36(28-42)25-41(26-36)32-12-15-38(21-30(32)2)23-33(3,4)5/h29-32H,11-28H2,1-10H3/t29-,30+,31?,32?/m1/s1
InChIKeyLUCWDBJSFZXGJJ-AYGJLWEQSA-N
XLogP4.90
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.00
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane (CID 126671779) is 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-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[C@@H]4C)C3)C2)CCC1N1CCN(C)CC1.
What is the InChIKey of 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is LUCWDBJSFZXGJJ-AYGJLWEQSA-N. The full InChI is InChI=1S/C36H70N6/c1-29-22-39(16-11-31(29)40-19-17-37(10)18-20-40)24-34(6,7)13-14-35(8,9)42-27-36(28-42)25-41(26-36)32-12-15-38(21-30(32)2)23-33(3,4)5/h29-32H,11-28H2,1-10H3/t29-,30+,31?,32?/m1/s1.
What are the key properties of 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane?
6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 587.00 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[2,5,5-trimethyl-6-[(3R)-3-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]hexan-2-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 126671779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).