7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid

C50H53Cl2N7O4 — CID 167379822

About 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid (PubChem CID 167379822) has the molecular formula C50H53Cl2N7O4 and a molecular weight of 886.92 g/mol. Its IUPAC name is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid
• PubChem CID: 167379822
• Molecular Formula: C50H53Cl2N7O4
• Molecular Weight: 886.92 g/mol
• Exact Mass: 885.35
• IUPAC Name: 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid
• SMILES: Cc1ccnc(Cn2c(C(=O)O)cc3cc(CCCN(C)C)cc(N4C[C@@H](C)n5c(c(CCCOc6cc(C)c(Cl)c(C)c6)c6ccc(Cl)c(-c7c(C)ncnc7C)c65)C4=O)c32)c1
• InChI: InChI=1S/C50H53Cl2N7O4/c1-28-15-16-53-36(19-28)26-57-42(50(61)62)24-35-22-34(11-9-17-56(7)8)23-41(46(35)57)58-25-31(4)59-47-39(13-14-40(51)44(47)43-32(5)54-27-55-33(43)6)38(48(59)49(58)60)12-10-18-63-37-20-29(2)45(52)30(3)21-37/h13-16,19-24,27,31H,9-12,17-18,25-26H2,1-8H3,(H,61,62)/t31-/m1/s1
• InChIKey: WXRFNOWCYXOOFF-WJOKGBTCSA-N
• XLogP: 10.77
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.92
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid (CID 167379822) is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid is Cc1ccnc(Cn2c(C(=O)O)cc3cc(CCCN(C)C)cc(N4C[C@@H](C)n5c(c(CCCOc6cc(C)c(Cl)c(C)c6)c6ccc(Cl)c(-c7c(C)ncnc7C)c65)C4=O)c32)c1.

What is the InChIKey of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid?

The InChIKey is WXRFNOWCYXOOFF-WJOKGBTCSA-N. The full InChI is InChI=1S/C50H53Cl2N7O4/c1-28-15-16-53-36(19-28)26-57-42(50(61)62)24-35-22-34(11-9-17-56(7)8)23-41(46(35)57)58-25-31(4)59-47-39(13-14-40(51)44(47)43-32(5)54-27-55-33(43)6)38(48(59)49(58)60)12-10-18-63-37-20-29(2)45(52)30(3)21-37/h13-16,19-24,27,31H,9-12,17-18,25-26H2,1-8H3,(H,61,62)/t31-/m1/s1.

What are the key properties of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid?

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid has a molecular weight of 886.92 g/mol, XLogP of 10.77, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(4,6-dimethylpyrimidin-5-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-[3-(dimethylamino)propyl]-1-[(4-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 167379822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).