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

C40H78N6 — CID 134339695

IUPAC2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-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)[C@@H](C)CN1CC(C)(C)C
InChIInChI=1S/C40H78N6/c1-31-24-43(25-36(4,5)6)33(3)23-35(31)44-27-40(28-44)29-46(30-40)39(12,13)16-15-38(10,11)26-42-17-14-34(22-32(42)2)41-18-20-45(21-19-41)37(7,8)9/h31-35H,14-30H2,1-13H3/t31-,32+,33+,34?,35?/m0/s1
InChIKeyHTEPRQKYFSEELY-KFRNRPRRSA-N
MW643.11 g/mol
LogP6.60
Rot. Bonds9

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

2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 134339695) has the molecular formula C40H78N6 and a molecular weight of 643.11 g/mol. Its IUPAC name is 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID134339695
Molecular FormulaC40H78N6
Molecular Weight643.11 g/mol
Exact Mass642.63
IUPAC Name2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-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)[C@@H](C)CN1CC(C)(C)C
InChIInChI=1S/C40H78N6/c1-31-24-43(25-36(4,5)6)33(3)23-35(31)44-27-40(28-44)29-46(30-40)39(12,13)16-15-38(10,11)26-42-17-14-34(22-32(42)2)41-18-20-45(21-19-41)37(7,8)9/h31-35H,14-30H2,1-13H3/t31-,32+,33+,34?,35?/m0/s1
InChIKeyHTEPRQKYFSEELY-KFRNRPRRSA-N
XLogP6.60
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-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-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 134339695) is 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-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)[C@@H](C)CN1CC(C)(C)C.
What is the InChIKey of 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is HTEPRQKYFSEELY-KFRNRPRRSA-N. The full InChI is InChI=1S/C40H78N6/c1-31-24-43(25-36(4,5)6)33(3)23-35(31)44-27-40(28-44)29-46(30-40)39(12,13)16-15-38(10,11)26-42-17-14-34(22-32(42)2)41-18-20-45(21-19-41)37(7,8)9/h31-35H,14-30H2,1-13H3/t31-,32+,33+,34?,35?/m0/s1.
What are the key properties of 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 643.11 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 134339695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).