2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid

C36H37N3O6S2 — CID 144931404

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cc(C(=O)Nc4cccc(SN5CCOCC5)c4)ccc2-3)cc1
InChIInChI=1S/C36H37N3O6S2/c1-22-8-10-25(11-9-22)33-24(3)34-30-13-12-26(36(42)37-28-6-5-7-29(19-28)46-38-14-16-45-17-15-38)18-27(30)21-39(47(4,43)44)35(34)23(2)31(33)20-32(40)41/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,37,42)(H,40,41)
InChIKeyDOGDNMMONADERZ-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.44
Rot. Bonds8

About 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931404) has the molecular formula C36H37N3O6S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931404
Molecular FormulaC36H37N3O6S2
Molecular Weight671.84 g/mol
Exact Mass671.21
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cc(C(=O)Nc4cccc(SN5CCOCC5)c4)ccc2-3)cc1
InChIInChI=1S/C36H37N3O6S2/c1-22-8-10-25(11-9-22)33-24(3)34-30-13-12-26(36(42)37-28-6-5-7-29(19-28)46-38-14-16-45-17-15-38)18-27(30)21-39(47(4,43)44)35(34)23(2)31(33)20-32(40)41/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,37,42)(H,40,41)
InChIKeyDOGDNMMONADERZ-UHFFFAOYSA-N
XLogP6.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid (CID 144931404) is 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2cc(C(=O)Nc4cccc(SN5CCOCC5)c4)ccc2-3)cc1.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is DOGDNMMONADERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O6S2/c1-22-8-10-25(11-9-22)33-24(3)34-30-13-12-26(36(42)37-28-6-5-7-29(19-28)46-38-14-16-45-17-15-38)18-27(30)21-39(47(4,43)44)35(34)23(2)31(33)20-32(40)41/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,37,42)(H,40,41).
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid?
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 671.84 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-[(3-morpholin-4-ylsulfanylphenyl)carbamoyl]-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).