2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

C26H27ClN4O — CID 53259284

IUPAC2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIInChI=1S/C26H27ClN4O/c27-22-9-4-6-20(18-22)19-31-15-5-11-26(24(31)32)12-16-30(17-13-26)25-28-14-10-23(29-25)21-7-2-1-3-8-21/h1-4,6-10,14,18H,5,11-13,15-17,19H2
InChIKeyIKNJTXAWVYBBNQ-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.21
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one

2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259284) has the molecular formula C26H27ClN4O and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259284
Molecular FormulaC26H27ClN4O
Molecular Weight446.98 g/mol
Exact Mass446.19
IUPAC Name2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2
InChIInChI=1S/C26H27ClN4O/c27-22-9-4-6-20(18-22)19-31-15-5-11-26(24(31)32)12-16-30(17-13-26)25-28-14-10-23(29-25)21-7-2-1-3-8-21/h1-4,6-10,14,18H,5,11-13,15-17,19H2
InChIKeyIKNJTXAWVYBBNQ-UHFFFAOYSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 53259284) is 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc(Cl)c2)CCCC12CCN(c1nccc(-c3ccccc3)n1)CC2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is IKNJTXAWVYBBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O/c27-22-9-4-6-20(18-22)19-31-15-5-11-26(24(31)32)12-16-30(17-13-26)25-28-14-10-23(29-25)21-7-2-1-3-8-21/h1-4,6-10,14,18H,5,11-13,15-17,19H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 446.98 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-9-(4-phenylpyrimidin-2-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).