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

C29H32N2O2 — CID 44825813

IUPAC1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O2/c1-21-9-6-7-14-26(21)23-12-8-13-24(17-23)28-18-27-25(20-33-30(27)2)19-31(28)29(32)16-15-22-10-4-3-5-11-22/h3-14,17,25,27-28H,15-16,18-20H2,1-2H3/t25-,27-,28-/m0/s1
InChIKeyDVMMYSWTIVHWOC-MYKRZTLLSA-N
MW440.59 g/mol
LogP5.43
Rot. Bonds5

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

1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one (PubChem CID 44825813) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
PubChem CID44825813
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
SMILESCc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H32N2O2/c1-21-9-6-7-14-26(21)23-12-8-13-24(17-23)28-18-27-25(20-33-30(27)2)19-31(28)29(32)16-15-22-10-4-3-5-11-22/h3-14,17,25,27-28H,15-16,18-20H2,1-2H3/t25-,27-,28-/m0/s1
InChIKeyDVMMYSWTIVHWOC-MYKRZTLLSA-N
XLogP5.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one (CID 44825813) is 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one is Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)CCc2ccccc2)c1.
What is the InChIKey of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one?
The InChIKey is DVMMYSWTIVHWOC-MYKRZTLLSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-21-9-6-7-14-26(21)23-12-8-13-24(17-23)28-18-27-25(20-33-30(27)2)19-31(28)29(32)16-15-22-10-4-3-5-11-22/h3-14,17,25,27-28H,15-16,18-20H2,1-2H3/t25-,27-,28-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one?
1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one has a molecular weight of 440.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-1-methyl-6-[3-(2-methylphenyl)phenyl]-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 44825813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).