7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C21H31N5O2 — CID 54273326

IUPAC7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2C(N3CCCCC3)CCCC2N1C1CCN(c2ccncn2)CC1
InChIInChI=1S/C21H31N5O2/c27-21-26(16-8-13-25(14-9-16)19-7-10-22-15-23-19)18-6-4-5-17(20(18)28-21)24-11-2-1-3-12-24/h7,10,15-18,20H,1-6,8-9,11-14H2
InChIKeyRLRWDZBMHFIGKT-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.67
Rot. Bonds3

About 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 54273326) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID54273326
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2C(N3CCCCC3)CCCC2N1C1CCN(c2ccncn2)CC1
InChIInChI=1S/C21H31N5O2/c27-21-26(16-8-13-25(14-9-16)19-7-10-22-15-23-19)18-6-4-5-17(20(18)28-21)24-11-2-1-3-12-24/h7,10,15-18,20H,1-6,8-9,11-14H2
InChIKeyRLRWDZBMHFIGKT-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 54273326) is 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1OC2C(N3CCCCC3)CCCC2N1C1CCN(c2ccncn2)CC1.
What is the InChIKey of 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is RLRWDZBMHFIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c27-21-26(16-8-13-25(14-9-16)19-7-10-22-15-23-19)18-6-4-5-17(20(18)28-21)24-11-2-1-3-12-24/h7,10,15-18,20H,1-6,8-9,11-14H2.
What are the key properties of 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 385.51 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-1-yl-3-(1-pyrimidin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 54273326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).