1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C27H42N8O3 — CID 46913005

IUPAC1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cc(N4C[C@H](N)[C@@H](N5CCCCC5=O)C4)ncn3)CC2)n1
InChIInChI=1S/C27H42N8O3/c1-18(2)26-31-27(38-32-26)33-11-7-20(8-12-33)19(3)9-13-37-24-14-23(29-17-30-24)34-15-21(28)22(16-34)35-10-5-4-6-25(35)36/h14,17-22H,4-13,15-16,28H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyDTBNYLOJGKYAGE-HJNYFJLDSA-N
MW526.69 g/mol
LogP2.83
Rot. Bonds9

About 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 46913005) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID46913005
Molecular FormulaC27H42N8O3
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Name1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3cc(N4C[C@H](N)[C@@H](N5CCCCC5=O)C4)ncn3)CC2)n1
InChIInChI=1S/C27H42N8O3/c1-18(2)26-31-27(38-32-26)33-11-7-20(8-12-33)19(3)9-13-37-24-14-23(29-17-30-24)34-15-21(28)22(16-34)35-10-5-4-6-25(35)36/h14,17-22H,4-13,15-16,28H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyDTBNYLOJGKYAGE-HJNYFJLDSA-N
XLogP2.83
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 46913005) is 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is CC(C)c1noc(N2CCC([C@H](C)CCOc3cc(N4C[C@H](N)[C@@H](N5CCCCC5=O)C4)ncn3)CC2)n1.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is DTBNYLOJGKYAGE-HJNYFJLDSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-18(2)26-31-27(38-32-26)33-11-7-20(8-12-33)19(3)9-13-37-24-14-23(29-17-30-24)34-15-21(28)22(16-34)35-10-5-4-6-25(35)36/h14,17-22H,4-13,15-16,28H2,1-3H3/t19-,21+,22+/m1/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 526.69 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 46913005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).