(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C28H33N3O2 — CID 3234176

IUPAC(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C28H33N3O2/c1-21-25(22(2)33-29-21)27(32)30-18-15-28(16-19-30)14-9-17-31(20-28)26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,26H,9,14-20H2,1-2H3
InChIKeyKHFVLMBXEWCALZ-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.40
Rot. Bonds4

About (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 3234176) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID3234176
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C28H33N3O2/c1-21-25(22(2)33-29-21)27(32)30-18-15-28(16-19-30)14-9-17-31(20-28)26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,26H,9,14-20H2,1-2H3
InChIKeyKHFVLMBXEWCALZ-UHFFFAOYSA-N
XLogP5.40
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 3234176) is (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is KHFVLMBXEWCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21-25(22(2)33-29-21)27(32)30-18-15-28(16-19-30)14-9-17-31(20-28)26(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,26H,9,14-20H2,1-2H3.
What are the key properties of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 443.59 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 3234176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).