9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane

C24H41N5 — CID 171429536

IUPAC9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCc1cnc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)nc1
InChIInChI=1S/C24H41N5/c1-20-17-25-22(26-18-20)28-15-9-24(10-16-28)7-13-27(14-8-24)19-21-5-11-29(12-6-21)23(2,3)4/h17-18,21H,5-16,19H2,1-4H3
InChIKeyNDHWALOCDKRBSI-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.98
Rot. Bonds3

About 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane

9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane (PubChem CID 171429536) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane
PubChem CID171429536
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane
SMILESCc1cnc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)nc1
InChIInChI=1S/C24H41N5/c1-20-17-25-22(26-18-20)28-15-9-24(10-16-28)7-13-27(14-8-24)19-21-5-11-29(12-6-21)23(2,3)4/h17-18,21H,5-16,19H2,1-4H3
InChIKeyNDHWALOCDKRBSI-UHFFFAOYSA-N
XLogP3.98
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
CID 171429388
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 171429413
2-[3-[[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]methyl]azetidin-1-yl]-5-methylpyrimidine
CID 171429381
1-tert-butyl-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171429399
8-tert-butyl-2-[(1-tert-butylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 146549060
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-5-methylpyrimidine
CID 171070178
1-tert-butyl-5-[(1-tert-butylpiperidin-4-yl)methyl]-1,5-diazocane
CID 146549054
1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 171429424
2-[(1-tert-butylpiperidin-4-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 170669704
9-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-3-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 174313926
2-tert-butyl-7-[(4-tert-butylpiperazin-1-yl)methyl]-2-azaspiro[3.5]nonane
CID 176795458
N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 63206358

Frequently Asked Questions

What is the IUPAC name of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane (CID 171429536) is 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane is Cc1cnc(N2CCC3(CCN(CC4CCN(C(C)(C)C)CC4)CC3)CC2)nc1.
What is the InChIKey of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is NDHWALOCDKRBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5/c1-20-17-25-22(26-18-20)28-15-9-24(10-16-28)7-13-27(14-8-24)19-21-5-11-29(12-6-21)23(2,3)4/h17-18,21H,5-16,19H2,1-4H3.
What are the key properties of 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane?
9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 399.63 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-tert-butylpiperidin-4-yl)methyl]-3-(5-methylpyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 171429536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).