2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine

C58H115N9 — CID 167630744

IUPAC2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine
SMILESCC(C)(C)CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2.C[C@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/2C20H39N3.C18H37N3/c2*1-16-10-21(11-18(2,3)4)9-8-17(16)22-12-20(13-22)14-23(15-20)19(5,6)7;1-17(2,3)15-19-9-7-16(8-10-19)20-11-13-21(14-12-20)18(4,5)6/h2*16-17H,8-15H2,1-7H3;16H,7-15H2,1-6H3/t2*16-,17?;/m10./s1
InChIKeyNTLGSUNZJMJRCJ-ICXICAAWSA-N
MW938.62 g/mol
LogP9.23
Rot. Bonds6

About 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine

2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine (PubChem CID 167630744) has the molecular formula C58H115N9 and a molecular weight of 938.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine.

Molecular Properties

Compound Name2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine
PubChem CID167630744
Molecular FormulaC58H115N9
Molecular Weight938.62 g/mol
Exact Mass937.93
IUPAC Name2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine
SMILESCC(C)(C)CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2.C[C@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/2C20H39N3.C18H37N3/c2*1-16-10-21(11-18(2,3)4)9-8-17(16)22-12-20(13-22)14-23(15-20)19(5,6)7;1-17(2,3)15-19-9-7-16(8-10-19)20-11-13-21(14-12-20)18(4,5)6/h2*16-17H,8-15H2,1-7H3;16H,7-15H2,1-6H3/t2*16-,17?;/m10./s1
InChIKeyNTLGSUNZJMJRCJ-ICXICAAWSA-N
XLogP9.23
TPSA29.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.62
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine?
The IUPAC name of 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine (CID 167630744) is 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine.
What is the SMILES notation for 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine?
The canonical SMILES for 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine is CC(C)(C)CN1CCC(N2CCN(C(C)(C)C)CC2)CC1.C[C@@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2.C[C@H]1CN(CC(C)(C)C)CCC1N1CC2(C1)CN(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine?
The InChIKey is NTLGSUNZJMJRCJ-ICXICAAWSA-N. The full InChI is InChI=1S/2C20H39N3.C18H37N3/c2*1-16-10-21(11-18(2,3)4)9-8-17(16)22-12-20(13-22)14-23(15-20)19(5,6)7;1-17(2,3)15-19-9-7-16(8-10-19)20-11-13-21(14-12-20)18(4,5)6/h2*16-17H,8-15H2,1-7H3;16H,7-15H2,1-6H3/t2*16-,17?;/m10./s1.
What are the key properties of 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine?
2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine has a molecular weight of 938.62 g/mol, XLogP of 9.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3S)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;2-tert-butyl-6-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]-2,6-diazaspiro[3.3]heptane;1-tert-butyl-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazine is sourced from PubChem (CID 167630744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).