2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde

C25H26N2OS — CID 144932337

IUPAC2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde
SMILESCSN1c2c(C)c(CC=O)c(-c3ccc(C)cc3)c(C)c2-c2ncccc2[C@H]1C
InChIInChI=1S/C25H26N2OS/c1-15-8-10-19(11-9-15)22-17(3)23-24-21(7-6-13-26-24)18(4)27(29-5)25(23)16(2)20(22)12-14-28/h6-11,13-14,18H,12H2,1-5H3/t18-/m1/s1
InChIKeyQZPPBCNEESQJMM-GOSISDBHSA-N
MW402.56 g/mol
LogP6.24
Rot. Bonds4

About 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde

2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde (PubChem CID 144932337) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde
PubChem CID144932337
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde
SMILESCSN1c2c(C)c(CC=O)c(-c3ccc(C)cc3)c(C)c2-c2ncccc2[C@H]1C
InChIInChI=1S/C25H26N2OS/c1-15-8-10-19(11-9-15)22-17(3)23-24-21(7-6-13-26-24)18(4)27(29-5)25(23)16(2)20(22)12-14-28/h6-11,13-14,18H,12H2,1-5H3/t18-/m1/s1
InChIKeyQZPPBCNEESQJMM-GOSISDBHSA-N
XLogP6.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.24
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-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde?
The IUPAC name of 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde (CID 144932337) is 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde?
The canonical SMILES for 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde is CSN1c2c(C)c(CC=O)c(-c3ccc(C)cc3)c(C)c2-c2ncccc2[C@H]1C.
What is the InChIKey of 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde?
The InChIKey is QZPPBCNEESQJMM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-15-8-10-19(11-9-15)22-17(3)23-24-21(7-6-13-26-24)18(4)27(29-5)25(23)16(2)20(22)12-14-28/h6-11,13-14,18H,12H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde?
2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde has a molecular weight of 402.56 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetaldehyde is sourced from PubChem (CID 144932337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).