(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one

C22H24N2O — CID 131724428

IUPAC(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one
SMILESC[C@@H]1CCC(C(C)(C)c2ccc3ccc4cccnc4c3n2)C(=O)C1
InChIInChI=1S/C22H24N2O/c1-14-6-10-17(18(25)13-14)22(2,3)19-11-9-16-8-7-15-5-4-12-23-20(15)21(16)24-19/h4-5,7-9,11-12,14,17H,6,10,13H2,1-3H3/t14-,17?/m1/s1
InChIKeyRNANSFGEFAXZCE-XPCCGILXSA-N
MW332.45 g/mol
LogP5.07
Rot. Bonds2

About (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one

(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one (PubChem CID 131724428) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one
PubChem CID131724428
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one
SMILESC[C@@H]1CCC(C(C)(C)c2ccc3ccc4cccnc4c3n2)C(=O)C1
InChIInChI=1S/C22H24N2O/c1-14-6-10-17(18(25)13-14)22(2,3)19-11-9-16-8-7-15-5-4-12-23-20(15)21(16)24-19/h4-5,7-9,11-12,14,17H,6,10,13H2,1-3H3/t14-,17?/m1/s1
InChIKeyRNANSFGEFAXZCE-XPCCGILXSA-N
XLogP5.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one?
The IUPAC name of (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one (CID 131724428) is (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one?
The canonical SMILES for (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one is C[C@@H]1CCC(C(C)(C)c2ccc3ccc4cccnc4c3n2)C(=O)C1.
What is the InChIKey of (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one?
The InChIKey is RNANSFGEFAXZCE-XPCCGILXSA-N. The full InChI is InChI=1S/C22H24N2O/c1-14-6-10-17(18(25)13-14)22(2,3)19-11-9-16-8-7-15-5-4-12-23-20(15)21(16)24-19/h4-5,7-9,11-12,14,17H,6,10,13H2,1-3H3/t14-,17?/m1/s1.
What are the key properties of (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one?
(5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one has a molecular weight of 332.45 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 131724428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).