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

C38H74N6 — CID 139475255

IUPAC2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)CC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)C[C@@H]4C)C3)C2)CCC1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C38H74N6/c1-30-22-40(16-13-32(30)41-17-19-43(20-18-41)35(6,7)8)25-36(9,10)23-37(11,12)44-28-38(29-44)26-42(27-38)33-14-15-39(21-31(33)2)24-34(3,4)5/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1
InChIKeyJZBCVCONPMFZMD-AGZCFTFQSA-N
MW615.05 g/mol
LogP5.68
Rot. Bonds8

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

2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 139475255) has the molecular formula C38H74N6 and a molecular weight of 615.05 g/mol. Its IUPAC name is 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID139475255
Molecular FormulaC38H74N6
Molecular Weight615.05 g/mol
Exact Mass614.60
IUPAC Name2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESC[C@@H]1CN(CC(C)(C)CC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)C[C@@H]4C)C3)C2)CCC1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C38H74N6/c1-30-22-40(16-13-32(30)41-17-19-43(20-18-41)35(6,7)8)25-36(9,10)23-37(11,12)44-28-38(29-44)26-42(27-38)33-14-15-39(21-31(33)2)24-34(3,4)5/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1
InChIKeyJZBCVCONPMFZMD-AGZCFTFQSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-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-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 139475255) is 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is C[C@@H]1CN(CC(C)(C)CC(C)(C)N2CC3(CN(C4CCN(CC(C)(C)C)C[C@@H]4C)C3)C2)CCC1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is JZBCVCONPMFZMD-AGZCFTFQSA-N. The full InChI is InChI=1S/C38H74N6/c1-30-22-40(16-13-32(30)41-17-19-43(20-18-41)35(6,7)8)25-36(9,10)23-37(11,12)44-28-38(29-44)26-42(27-38)33-14-15-39(21-31(33)2)24-34(3,4)5/h30-33H,13-29H2,1-12H3/t30-,31+,32?,33?/m1/s1.
What are the key properties of 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane?
2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 615.05 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-4-(4-tert-butylpiperazin-1-yl)-3-methylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 139475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).