[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C21H33N5O3 — CID 95563465

IUPAC[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(OC)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C21H33N5O3/c1-28-18-14-19(29-2)23-21(22-18)25-12-7-17(8-13-25)26-11-5-6-16(15-26)20(27)24-9-3-4-10-24/h14,16-17H,3-13,15H2,1-2H3/t16-/m0/s1
InChIKeyCJIGFFZDHDAAMW-INIZCTEOSA-N
MW403.53 g/mol
LogP1.80
Rot. Bonds5

About [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95563465) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID95563465
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(OC)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C21H33N5O3/c1-28-18-14-19(29-2)23-21(22-18)25-12-7-17(8-13-25)26-11-5-6-16(15-26)20(27)24-9-3-4-10-24/h14,16-17H,3-13,15H2,1-2H3/t16-/m0/s1
InChIKeyCJIGFFZDHDAAMW-INIZCTEOSA-N
XLogP1.80
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95563465) is [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is COc1cc(OC)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1.
What is the InChIKey of [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CJIGFFZDHDAAMW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-28-18-14-19(29-2)23-21(22-18)25-12-7-17(8-13-25)26-11-5-6-16(15-26)20(27)24-9-3-4-10-24/h14,16-17H,3-13,15H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 403.53 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-(4,6-dimethoxypyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95563465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).