7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane

C29H54N4 — CID 168903104

IUPAC7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane
SMILESCC(C)C1CCN(C2CC3(CCN(CC4CCN(CC5CCN(C)CC5)CC4)CC3)C2)CC1
InChIInChI=1S/C29H54N4/c1-24(2)27-8-16-33(17-9-27)28-20-29(21-28)10-18-32(19-11-29)23-26-6-14-31(15-7-26)22-25-4-12-30(3)13-5-25/h24-28H,4-23H2,1-3H3
InChIKeyRNRUSTXLOAOFKV-UHFFFAOYSA-N
MW458.78 g/mol
LogP4.65
Rot. Bonds6

About 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane

7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane (PubChem CID 168903104) has the molecular formula C29H54N4 and a molecular weight of 458.78 g/mol. Its IUPAC name is 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane
PubChem CID168903104
Molecular FormulaC29H54N4
Molecular Weight458.78 g/mol
Exact Mass458.43
IUPAC Name7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane
SMILESCC(C)C1CCN(C2CC3(CCN(CC4CCN(CC5CCN(C)CC5)CC4)CC3)C2)CC1
InChIInChI=1S/C29H54N4/c1-24(2)27-8-16-33(17-9-27)28-20-29(21-28)10-18-32(19-11-29)23-26-6-14-31(15-7-26)22-25-4-12-30(3)13-5-25/h24-28H,4-23H2,1-3H3
InChIKeyRNRUSTXLOAOFKV-UHFFFAOYSA-N
XLogP4.65
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.78
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane?
The IUPAC name of 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane (CID 168903104) is 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane is CC(C)C1CCN(C2CC3(CCN(CC4CCN(CC5CCN(C)CC5)CC4)CC3)C2)CC1.
What is the InChIKey of 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane?
The InChIKey is RNRUSTXLOAOFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4/c1-24(2)27-8-16-33(17-9-27)28-20-29(21-28)10-18-32(19-11-29)23-26-6-14-31(15-7-26)22-25-4-12-30(3)13-5-25/h24-28H,4-23H2,1-3H3.
What are the key properties of 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane?
7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane has a molecular weight of 458.78 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-(4-propan-2-ylpiperidin-1-yl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 168903104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).