5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane

C30H55N5O — CID 167009768

IUPAC5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane
SMILESCC(C)C1CC2(COCCN2CC2CCN(C)C([C@@]34C[C@@H](CN(C)C3)N(C3CCN(C)CC3)C4)C2)C1
InChIInChI=1S/C30H55N5O/c1-23(2)25-15-30(16-25)22-36-13-12-34(30)18-24-6-11-33(5)28(14-24)29-17-27(19-32(4)20-29)35(21-29)26-7-9-31(3)10-8-26/h23-28H,6-22H2,1-5H3/t24?,25?,27-,28?,29-,30?/m0/s1
InChIKeyDBRUSDOQCNQLHY-ILFQEKKXSA-N
MW501.80 g/mol
LogP2.93
Rot. Bonds5

About 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane

5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane (PubChem CID 167009768) has the molecular formula C30H55N5O and a molecular weight of 501.80 g/mol. Its IUPAC name is 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane.

Molecular Properties

Compound Name5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane
PubChem CID167009768
Molecular FormulaC30H55N5O
Molecular Weight501.80 g/mol
Exact Mass501.44
IUPAC Name5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane
SMILESCC(C)C1CC2(COCCN2CC2CCN(C)C([C@@]34C[C@@H](CN(C)C3)N(C3CCN(C)CC3)C4)C2)C1
InChIInChI=1S/C30H55N5O/c1-23(2)25-15-30(16-25)22-36-13-12-34(30)18-24-6-11-33(5)28(14-24)29-17-27(19-32(4)20-29)35(21-29)26-7-9-31(3)10-8-26/h23-28H,6-22H2,1-5H3/t24?,25?,27-,28?,29-,30?/m0/s1
InChIKeyDBRUSDOQCNQLHY-ILFQEKKXSA-N
XLogP2.93
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane?
The IUPAC name of 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane (CID 167009768) is 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane.
What is the SMILES notation for 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane?
The canonical SMILES for 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane is CC(C)C1CC2(COCCN2CC2CCN(C)C([C@@]34C[C@@H](CN(C)C3)N(C3CCN(C)CC3)C4)C2)C1.
What is the InChIKey of 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane?
The InChIKey is DBRUSDOQCNQLHY-ILFQEKKXSA-N. The full InChI is InChI=1S/C30H55N5O/c1-23(2)25-15-30(16-25)22-36-13-12-34(30)18-24-6-11-33(5)28(14-24)29-17-27(19-32(4)20-29)35(21-29)26-7-9-31(3)10-8-26/h23-28H,6-22H2,1-5H3/t24?,25?,27-,28?,29-,30?/m0/s1.
What are the key properties of 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane?
5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane has a molecular weight of 501.80 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-methyl-2-[(1S,5S)-3-methyl-6-(1-methylpiperidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-1-yl]piperidin-4-yl]methyl]-2-propan-2-yl-8-oxa-5-azaspiro[3.5]nonane is sourced from PubChem (CID 167009768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).