[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone

C21H31N5O2 — CID 118166552

IUPAC[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CC5(COC5)C4)nc3)CC2)C1
InChIInChI=1S/C21H31N5O2/c1-16-3-2-6-25(11-16)18-4-7-24(8-5-18)19(27)17-9-22-20(23-10-17)26-12-21(13-26)14-28-15-21/h9-10,16,18H,2-8,11-15H2,1H3/t16-/m1/s1
InChIKeyKLDQMJZLZCRHII-MRXNPFEDSA-N
MW385.51 g/mol
LogP1.65
Rot. Bonds3

About [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone

[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone (PubChem CID 118166552) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
PubChem CID118166552
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone
SMILESC[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CC5(COC5)C4)nc3)CC2)C1
InChIInChI=1S/C21H31N5O2/c1-16-3-2-6-25(11-16)18-4-7-24(8-5-18)19(27)17-9-22-20(23-10-17)26-12-21(13-26)14-28-15-21/h9-10,16,18H,2-8,11-15H2,1H3/t16-/m1/s1
InChIKeyKLDQMJZLZCRHII-MRXNPFEDSA-N
XLogP1.65
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone (CID 118166552) is [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone is C[C@@H]1CCCN(C2CCN(C(=O)c3cnc(N4CC5(COC5)C4)nc3)CC2)C1.
What is the InChIKey of [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
The InChIKey is KLDQMJZLZCRHII-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16-3-2-6-25(11-16)18-4-7-24(8-5-18)19(27)17-9-22-20(23-10-17)26-12-21(13-26)14-28-15-21/h9-10,16,18H,2-8,11-15H2,1H3/t16-/m1/s1.
What are the key properties of [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone?
[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone has a molecular weight of 385.51 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118166552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).