6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane

C39H76N6 — CID 134414395

IUPAC6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)CCC(C)(C)N1CCN(C3CCN(CC(C)(C)C)[C@@H](C)C3)CC1)C2
InChIInChI=1S/C39H76N6/c1-31-24-40(25-35(3,4)5)17-14-34(31)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)44-21-19-41(20-22-44)33-13-18-42(32(2)23-33)26-36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1
InChIKeyVIGGIIZYPSPXNK-NRPAGKEHSA-N
MW629.08 g/mol
LogP6.21
Rot. Bonds9

About 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane

6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 134414395) has the molecular formula C39H76N6 and a molecular weight of 629.08 g/mol. Its IUPAC name is 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID134414395
Molecular FormulaC39H76N6
Molecular Weight629.08 g/mol
Exact Mass628.61
IUPAC Name6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)CCC(C)(C)N1CCN(C3CCN(CC(C)(C)C)[C@@H](C)C3)CC1)C2
InChIInChI=1S/C39H76N6/c1-31-24-40(25-35(3,4)5)17-14-34(31)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)44-21-19-41(20-22-44)33-13-18-42(32(2)23-33)26-36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1
InChIKeyVIGGIIZYPSPXNK-NRPAGKEHSA-N
XLogP6.21
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane (CID 134414395) is 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane is C[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)CCC(C)(C)N1CCN(C3CCN(CC(C)(C)C)[C@@H](C)C3)CC1)C2.
What is the InChIKey of 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is VIGGIIZYPSPXNK-NRPAGKEHSA-N. The full InChI is InChI=1S/C39H76N6/c1-31-24-40(25-35(3,4)5)17-14-34(31)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)44-21-19-41(20-22-44)33-13-18-42(32(2)23-33)26-36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1.
What are the key properties of 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane?
6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-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 6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2-[5-[4-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 134414395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).