[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

C25H35N5O5 — CID 57117079

IUPAC[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESCC(=O)/N=C1\OC2C(N3CCC(OC(=O)O)CC3)CCCC2N1C1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H35N5O5/c1-17(31)27-24-30(19-7-13-28(14-8-19)18-5-11-26-12-6-18)22-4-2-3-21(23(22)35-24)29-15-9-20(10-16-29)34-25(32)33/h5-6,11-12,19-23H,2-4,7-10,13-16H2,1H3,(H,32,33)/b27-24-
InChIKeyCDHZSYXHRBQWOY-PNHLSOANSA-N
MW485.59 g/mol
LogP2.73
Rot. Bonds4

About [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate

[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (PubChem CID 57117079) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
PubChem CID57117079
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
SMILESCC(=O)/N=C1\OC2C(N3CCC(OC(=O)O)CC3)CCCC2N1C1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H35N5O5/c1-17(31)27-24-30(19-7-13-28(14-8-19)18-5-11-26-12-6-18)22-4-2-3-21(23(22)35-24)29-15-9-20(10-16-29)34-25(32)33/h5-6,11-12,19-23H,2-4,7-10,13-16H2,1H3,(H,32,33)/b27-24-
InChIKeyCDHZSYXHRBQWOY-PNHLSOANSA-N
XLogP2.73
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate (CID 57117079) is [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is CC(=O)/N=C1\OC2C(N3CCC(OC(=O)O)CC3)CCCC2N1C1CCN(c2ccncc2)CC1.
What is the InChIKey of [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is CDHZSYXHRBQWOY-PNHLSOANSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-17(31)27-24-30(19-7-13-28(14-8-19)18-5-11-26-12-6-18)22-4-2-3-21(23(22)35-24)29-15-9-20(10-16-29)34-25(32)33/h5-6,11-12,19-23H,2-4,7-10,13-16H2,1H3,(H,32,33)/b27-24-.
What are the key properties of [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate?
[1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 485.59 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-acetylimino-3-(1-pyridin-4-ylpiperidin-4-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 57117079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).