4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile

C29H29N3O2 — CID 44825816

IUPAC4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C29H29N3O2/c1-31-27-17-28(25-9-5-8-24(16-25)23-13-10-22(18-30)11-14-23)32(19-26(27)20-34-31)29(33)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-28H,12,15,17,19-20H2,1H3/t26-,27-,28-/m0/s1
InChIKeyGOJGMXKXVVYBHN-KCHLEUMXSA-N
MW451.57 g/mol
LogP4.99
Rot. Bonds5

About 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile

4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (PubChem CID 44825816) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
PubChem CID44825816
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile
SMILESCN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21
InChIInChI=1S/C29H29N3O2/c1-31-27-17-28(25-9-5-8-24(16-25)23-13-10-22(18-30)11-14-23)32(19-26(27)20-34-31)29(33)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-28H,12,15,17,19-20H2,1H3/t26-,27-,28-/m0/s1
InChIKeyGOJGMXKXVVYBHN-KCHLEUMXSA-N
XLogP4.99
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile (CID 44825816) is 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21.
What is the InChIKey of 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
The InChIKey is GOJGMXKXVVYBHN-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-31-27-17-28(25-9-5-8-24(16-25)23-13-10-22(18-30)11-14-23)32(19-26(27)20-34-31)29(33)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-28H,12,15,17,19-20H2,1H3/t26-,27-,28-/m0/s1.
What are the key properties of 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile?
4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile has a molecular weight of 451.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,6S,7aS)-1-methyl-5-(3-phenylpropanoyl)-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 44825816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).