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

C38H74N6 — CID 139475379

IUPAC2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-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)CC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C
InChIInChI=1S/C38H74N6/c1-30-22-33(14-15-40(30)24-34(3,4)5)42-26-38(27-42)28-44(29-38)37(11,12)23-36(9,10)25-41-16-13-32(21-31(41)2)39-17-19-43(20-18-39)35(6,7)8/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1
InChIKeyBWZRPKKXLPPVLK-AGZCFTFQSA-N
MW615.05 g/mol
LogP5.97
Rot. Bonds8

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

2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 139475379) has the molecular formula C38H74N6 and a molecular weight of 615.05 g/mol. Its IUPAC name is 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID139475379
Molecular FormulaC38H74N6
Molecular Weight615.05 g/mol
Exact Mass614.60
IUPAC Name2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-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)CC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C
InChIInChI=1S/C38H74N6/c1-30-22-33(14-15-40(30)24-34(3,4)5)42-26-38(27-42)28-44(29-38)37(11,12)23-36(9,10)25-41-16-13-32(21-31(41)2)39-17-19-43(20-18-39)35(6,7)8/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1
InChIKeyBWZRPKKXLPPVLK-AGZCFTFQSA-N
XLogP5.97
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-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-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 139475379) is 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-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-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-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)CC(C)(C)CN2CCC(N4CCN(C(C)(C)C)CC4)C[C@@H]2C)C3)CCN1CC(C)(C)C.
What is the InChIKey of 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is BWZRPKKXLPPVLK-AGZCFTFQSA-N. The full InChI is InChI=1S/C38H74N6/c1-30-22-33(14-15-40(30)24-34(3,4)5)42-26-38(27-42)28-44(29-38)37(11,12)23-36(9,10)25-41-16-13-32(21-31(41)2)39-17-19-43(20-18-39)35(6,7)8/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1.
What are the key properties of 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 615.05 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-4-(4-tert-butylpiperazin-1-yl)-2-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 139475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).