[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C27H31N3O2 — CID 3233430

IUPAC[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C27H31N3O2/c1-20-24(21(2)32-28-20)26(31)30-16-9-14-27(19-30)15-17-29(18-27)25(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,25H,9,14-19H2,1-2H3/t27-/m0/s1
InChIKeyPEEVAEAMTYNBSS-MHZLTWQESA-N
MW429.56 g/mol
LogP5.01
Rot. Bonds4

About [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 3233430) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID3233430
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C27H31N3O2/c1-20-24(21(2)32-28-20)26(31)30-16-9-14-27(19-30)15-17-29(18-27)25(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,25H,9,14-19H2,1-2H3/t27-/m0/s1
InChIKeyPEEVAEAMTYNBSS-MHZLTWQESA-N
XLogP5.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 3233430) is [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1.
What is the InChIKey of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PEEVAEAMTYNBSS-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-24(21(2)32-28-20)26(31)30-16-9-14-27(19-30)15-17-29(18-27)25(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,25H,9,14-19H2,1-2H3/t27-/m0/s1.
What are the key properties of [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 429.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 3233430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).