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

C39H76N6 — CID 126671193

IUPAC2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CC(N2CC3(C2)CN(C(C)(C)CCC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C
InChIInChI=1S/C39H76N6/c1-31-24-34(14-17-41(31)25-35(3,4)5)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)26-42-18-13-33(23-32(42)2)40-19-21-44(22-20-40)36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1
InChIKeyHTGYREHHTILIGJ-NRPAGKEHSA-N
MW629.08 g/mol
LogP6.36
Rot. Bonds9

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

2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 126671193) has the molecular formula C39H76N6 and a molecular weight of 629.08 g/mol. Its IUPAC name is 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID126671193
Molecular FormulaC39H76N6
Molecular Weight629.08 g/mol
Exact Mass628.61
IUPAC Name2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CC(N2CC3(C2)CN(C(C)(C)CCC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C
InChIInChI=1S/C39H76N6/c1-31-24-34(14-17-41(31)25-35(3,4)5)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)26-42-18-13-33(23-32(42)2)40-19-21-44(22-20-40)36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1
InChIKeyHTGYREHHTILIGJ-NRPAGKEHSA-N
XLogP6.36
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 ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 126671193) is 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is C[C@@H]1CC(N2CC3(C2)CN(C(C)(C)CCC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C.
What is the InChIKey of 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is HTGYREHHTILIGJ-NRPAGKEHSA-N. The full InChI is InChI=1S/C39H76N6/c1-31-24-34(14-17-41(31)25-35(3,4)5)43-27-39(28-43)29-45(30-39)38(11,12)16-15-37(9,10)26-42-18-13-33(23-32(42)2)40-19-21-44(22-20-40)36(6,7)8/h31-34H,13-30H2,1-12H3/t31-,32+,33?,34?/m1/s1.
What are the key properties of 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-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 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 126671193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).