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

C40H78N6 — CID 155077049

IUPAC2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CC(N2CCN(C(C)(C)CCC(C)(C)N3CC4(CN(C5CCN(CC(C)(C)C)[C@@H](C)C5)C4)C3)CC2)[C@@H](C)CN1CC(C)(C)C
InChIInChI=1S/C40H78N6/c1-31-24-43(26-37(7,8)9)33(3)23-35(31)41-18-20-45(21-19-41)38(10,11)15-16-39(12,13)46-29-40(30-46)27-44(28-40)34-14-17-42(32(2)22-34)25-36(4,5)6/h31-35H,14-30H2,1-13H3/t31-,32-,33+,34?,35?/m0/s1
InChIKeyQTXOIOXBJSRPAO-TVOITVODSA-N
MW643.11 g/mol
LogP6.60
Rot. Bonds9

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

2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 155077049) has the molecular formula C40H78N6 and a molecular weight of 643.11 g/mol. Its IUPAC name is 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID155077049
Molecular FormulaC40H78N6
Molecular Weight643.11 g/mol
Exact Mass642.63
IUPAC Name2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CC(N2CCN(C(C)(C)CCC(C)(C)N3CC4(CN(C5CCN(CC(C)(C)C)[C@@H](C)C5)C4)C3)CC2)[C@@H](C)CN1CC(C)(C)C
InChIInChI=1S/C40H78N6/c1-31-24-43(26-37(7,8)9)33(3)23-35(31)41-18-20-45(21-19-41)38(10,11)15-16-39(12,13)46-29-40(30-46)27-44(28-40)34-14-17-42(32(2)22-34)25-36(4,5)6/h31-35H,14-30H2,1-13H3/t31-,32-,33+,34?,35?/m0/s1
InChIKeyQTXOIOXBJSRPAO-TVOITVODSA-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-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane with MolForge

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Related Compounds

1-[2,5-Dimethyl-5-(3-piperidin-1-ylazetidin-1-yl)hexan-2-yl]-4-(3-fluoroazetidin-1-yl)piperidine
CID 129149434
2-[6-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
CID 126671192
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
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
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
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
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
2-[6-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,5,5-trimethylhexan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
CID 134492671
1-Tert-butyl-4-[1-[5-[4-(1-tert-butylazetidin-3-yl)piperazin-1-yl]-2,5-dimethylhexyl]azetidin-3-yl]piperazine
CID 134583043
1-Tert-butyl-4-[1-[5-[4-(1-tert-butylazetidin-3-yl)piperazin-1-yl]-2,2-dimethylhexyl]azetidin-3-yl]piperazine
CID 135279303
1-Methyl-4-[1-[1-[1-(1-propan-2-ylpiperidin-3-yl)azetidin-3-yl]propan-2-yl]piperidin-4-yl]piperazine
CID 138647381
1-(1-Tert-butylazetidin-3-yl)-4-[4-[4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazin-1-yl]-2,4-dimethylpentan-2-yl]piperazine
CID 138657278

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 155077049) is 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-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-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is C[C@@H]1CC(N2CCN(C(C)(C)CCC(C)(C)N3CC4(CN(C5CCN(CC(C)(C)C)[C@@H](C)C5)C4)C3)CC2)[C@@H](C)CN1CC(C)(C)C.
What is the InChIKey of 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is QTXOIOXBJSRPAO-TVOITVODSA-N. The full InChI is InChI=1S/C40H78N6/c1-31-24-43(26-37(7,8)9)33(3)23-35(31)41-18-20-45(21-19-41)38(10,11)15-16-39(12,13)46-29-40(30-46)27-44(28-40)34-14-17-42(32(2)22-34)25-36(4,5)6/h31-35H,14-30H2,1-13H3/t31-,32-,33+,34?,35?/m0/s1.
What are the key properties of 2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
2-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-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-[5-[4-[(2R,5S)-1-(2,2-dimethylpropyl)-2,5-dimethylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-6-[(2S)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 155077049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).