2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde

C36H38N2OS — CID 144931886

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde
SMILESCSN1Cc2ccc(N3CCC[C@H](c4ccccc4)C3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21
InChIInChI=1S/C36H38N2OS/c1-24-12-14-28(15-13-24)34-26(3)35-33-21-31(37-19-8-11-29(22-37)27-9-6-5-7-10-27)17-16-30(33)23-38(40-4)36(35)25(2)32(34)18-20-39/h5-7,9-10,12-17,20-21,29H,8,11,18-19,22-23H2,1-4H3/t29-/m0/s1
InChIKeyXRTWRFGUAPZUFG-LJAQVGFWSA-N
MW546.78 g/mol
LogP8.67
Rot. Bonds6

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde (PubChem CID 144931886) has the molecular formula C36H38N2OS and a molecular weight of 546.78 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde
PubChem CID144931886
Molecular FormulaC36H38N2OS
Molecular Weight546.78 g/mol
Exact Mass546.27
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde
SMILESCSN1Cc2ccc(N3CCC[C@H](c4ccccc4)C3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21
InChIInChI=1S/C36H38N2OS/c1-24-12-14-28(15-13-24)34-26(3)35-33-21-31(37-19-8-11-29(22-37)27-9-6-5-7-10-27)17-16-30(33)23-38(40-4)36(35)25(2)32(34)18-20-39/h5-7,9-10,12-17,20-21,29H,8,11,18-19,22-23H2,1-4H3/t29-/m0/s1
InChIKeyXRTWRFGUAPZUFG-LJAQVGFWSA-N
XLogP8.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde (CID 144931886) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde is CSN1Cc2ccc(N3CCC[C@H](c4ccccc4)C3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC=O)c(C)c21.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde?
The InChIKey is XRTWRFGUAPZUFG-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H38N2OS/c1-24-12-14-28(15-13-24)34-26(3)35-33-21-31(37-19-8-11-29(22-37)27-9-6-5-7-10-27)17-16-30(33)23-38(40-4)36(35)25(2)32(34)18-20-39/h5-7,9-10,12-17,20-21,29H,8,11,18-19,22-23H2,1-4H3/t29-/m0/s1.
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde?
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde has a molecular weight of 546.78 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-9-[(3R)-3-phenylpiperidin-1-yl]-6H-phenanthridin-3-yl]acetaldehyde is sourced from PubChem (CID 144931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).