2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C41H46N4O5 — CID 144932192

About 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144932192) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144932192
• Molecular Formula: C41H46N4O5
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.35
• IUPAC Name: 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CON1Cc2ccc(C(=O)Nc3cc(C)nn3Cc3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C37H36N4O4.C4H10O/c1-22-11-13-27(14-12-22)34-25(4)35-31-18-28(15-16-29(31)21-41(45-5)36(35)24(3)30(34)19-33(42)43)37(44)38-32-17-23(2)39-40(32)20-26-9-7-6-8-10-26;1-4(2,3)5/h6-18H,19-21H2,1-5H3,(H,38,44)(H,42,43);5H,1-3H3
• InChIKey: GBIXFZVBNSVUIM-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144932192) is 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CON1Cc2ccc(C(=O)Nc3cc(C)nn3Cc3ccccc3)cc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is GBIXFZVBNSVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4.C4H10O/c1-22-11-13-27(14-12-22)34-25(4)35-31-18-28(15-16-29(31)21-41(45-5)36(35)24(3)30(34)19-33(42)43)37(44)38-32-17-23(2)39-40(32)20-26-9-7-6-8-10-26;1-4(2,3)5/h6-18H,19-21H2,1-5H3,(H,38,44)(H,42,43);5H,1-3H3.

What are the key properties of 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 674.84 g/mol, XLogP of 8.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]-5-methoxy-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144932192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).