3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile

C34H39N3O3 — CID 59033335

IUPAC3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cc(C#N)ccc2OCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C34H39N3O3/c1-25-12-11-13-26(2)36(25)20-9-4-10-21-37-30-16-7-8-17-32(30)40-33(34(37)38)29-22-28(23-35)18-19-31(29)39-24-27-14-5-3-6-15-27/h3,5-8,14-19,22,25-26,33H,4,9-13,20-21,24H2,1-2H3/t25-,26+,33?
InChIKeyGGEKARDCESVGNJ-VQCVFUCLSA-N
MW537.70 g/mol
LogP7.04
Rot. Bonds10

About 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile

3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile (PubChem CID 59033335) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
PubChem CID59033335
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cc(C#N)ccc2OCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C34H39N3O3/c1-25-12-11-13-26(2)36(25)20-9-4-10-21-37-30-16-7-8-17-32(30)40-33(34(37)38)29-22-28(23-35)18-19-31(29)39-24-27-14-5-3-6-15-27/h3,5-8,14-19,22,25-26,33H,4,9-13,20-21,24H2,1-2H3/t25-,26+,33?
InChIKeyGGEKARDCESVGNJ-VQCVFUCLSA-N
XLogP7.04
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile (CID 59033335) is 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile is C[C@@H]1CCC[C@H](C)N1CCCCCN1C(=O)C(c2cc(C#N)ccc2OCc2ccccc2)Oc2ccccc21.
What is the InChIKey of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The InChIKey is GGEKARDCESVGNJ-VQCVFUCLSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-25-12-11-13-26(2)36(25)20-9-4-10-21-37-30-16-7-8-17-32(30)40-33(34(37)38)29-22-28(23-35)18-19-31(29)39-24-27-14-5-3-6-15-27/h3,5-8,14-19,22,25-26,33H,4,9-13,20-21,24H2,1-2H3/t25-,26+,33?.
What are the key properties of 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile has a molecular weight of 537.70 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 59033335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).