3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

C39H76N6 — CID 157308279

IUPAC3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC(CN2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1.CN1CCC(N2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1
InChIInChI=1S/C20H39N3.C19H37N3/c1-19(2,3)23-15-9-20(10-16-23)7-13-22(14-8-20)17-18-5-11-21(4)12-6-18;1-18(2,3)22-15-9-19(10-16-22)7-13-21(14-8-19)17-5-11-20(4)12-6-17/h18H,5-17H2,1-4H3;17H,5-16H2,1-4H3
InChIKeyBCTAPSOBIHXLNS-UHFFFAOYSA-N
MW629.08 g/mol
LogP6.36
Rot. Bonds3

About 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 157308279) has the molecular formula C39H76N6 and a molecular weight of 629.08 g/mol. Its IUPAC name is 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID157308279
Molecular FormulaC39H76N6
Molecular Weight629.08 g/mol
Exact Mass628.61
IUPAC Name3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC(CN2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1.CN1CCC(N2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1
InChIInChI=1S/C20H39N3.C19H37N3/c1-19(2,3)23-15-9-20(10-16-23)7-13-22(14-8-20)17-18-5-11-21(4)12-6-18;1-18(2,3)22-15-9-19(10-16-22)7-13-21(14-8-19)17-5-11-20(4)12-6-17/h18H,5-17H2,1-4H3;17H,5-16H2,1-4H3
InChIKeyBCTAPSOBIHXLNS-UHFFFAOYSA-N
XLogP6.36
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane with MolForge

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Launch Full Analysis

Related Compounds

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1-[1,3-Bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-4-[1-[1,3-bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-1-methylpiperidin-1-ium-4-yl]-1-methylpiperidin-1-ium
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1-methyl-N-(1-methylpiperidin-4-yl)-N-[1,2,2-tris(1-methylpiperidin-4-yl)ethyl]piperidin-4-amine
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1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
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1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
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3-Tert-butyl-9-[[1-tert-butyl-2-[2-[4-[(8-tert-butyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidin-1-yl]-2-methylpropyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane
CID 146548378
(2R,6S)-1-tert-butyl-2-[2-[1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]-6-methylpiperazine
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1-Tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine
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N-[[(2R)-4-tert-butyl-1-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-2-yl]methyl]-3-[(3S)-4-[(1-tert-butylpiperidin-4-yl)methyl]-3-[(dimethylamino)methyl]piperazin-1-yl]-N,3-dimethylbutan-1-amine
CID 156187636

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane (CID 157308279) is 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane is CN1CCC(CN2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1.CN1CCC(N2CCC3(CC2)CCN(C(C)(C)C)CC3)CC1.
What is the InChIKey of 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is BCTAPSOBIHXLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3.C19H37N3/c1-19(2,3)23-15-9-20(10-16-23)7-13-22(14-8-20)17-18-5-11-21(4)12-6-18;1-18(2,3)22-15-9-19(10-16-22)7-13-21(14-8-19)17-5-11-20(4)12-6-17/h18H,5-17H2,1-4H3;17H,5-16H2,1-4H3.
What are the key properties of 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 629.08 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-(1-methylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane;3-tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 157308279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).