2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one

C34H34N2O2 — CID 141015081

IUPAC2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
SMILESCCC(O)C1=C(NCCc2ccccc2)/C(=N\CCc2ccccc2)c2c(ccc3c(C)cccc23)C1=O
InChIInChI=1S/C34H34N2O2/c1-3-29(37)31-33(36-22-20-25-14-8-5-9-15-25)32(35-21-19-24-12-6-4-7-13-24)30-27-16-10-11-23(2)26(27)17-18-28(30)34(31)38/h4-18,29,36-37H,3,19-22H2,1-2H3/b35-32-
InChIKeyUCJSRNOWRWBDTJ-JCUPVDEDSA-N
MW502.66 g/mol
LogP6.23
Rot. Bonds9

About 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one

2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one (PubChem CID 141015081) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one.

Molecular Properties

Compound Name2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
PubChem CID141015081
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
SMILESCCC(O)C1=C(NCCc2ccccc2)/C(=N\CCc2ccccc2)c2c(ccc3c(C)cccc23)C1=O
InChIInChI=1S/C34H34N2O2/c1-3-29(37)31-33(36-22-20-25-14-8-5-9-15-25)32(35-21-19-24-12-6-4-7-13-24)30-27-16-10-11-23(2)26(27)17-18-28(30)34(31)38/h4-18,29,36-37H,3,19-22H2,1-2H3/b35-32-
InChIKeyUCJSRNOWRWBDTJ-JCUPVDEDSA-N
XLogP6.23
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one
CID 12112135
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 12112137
2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
2-(1-hydroxypropyl)-8,8-dimethyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 141594272
3-(ethylamino)-4-ethylimino-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthren-1-one
CID 15519992

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one?
The IUPAC name of 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one (CID 141015081) is 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one.
What is the SMILES notation for 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one?
The canonical SMILES for 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one is CCC(O)C1=C(NCCc2ccccc2)/C(=N\CCc2ccccc2)c2c(ccc3c(C)cccc23)C1=O.
What is the InChIKey of 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one?
The InChIKey is UCJSRNOWRWBDTJ-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-3-29(37)31-33(36-22-20-25-14-8-5-9-15-25)32(35-21-19-24-12-6-4-7-13-24)30-27-16-10-11-23(2)26(27)17-18-28(30)34(31)38/h4-18,29,36-37H,3,19-22H2,1-2H3/b35-32-.
What are the key properties of 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one?
2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one has a molecular weight of 502.66 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)-8-methyl-3-(2-phenylethylamino)-4-(2-phenylethylimino)phenanthren-1-one is sourced from PubChem (CID 141015081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).