N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide

C42H46Cl2N8O2 — CID 174102048

About N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide

N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide (PubChem CID 174102048) has the molecular formula C42H46Cl2N8O2 and a molecular weight of 765.79 g/mol. Its IUPAC name is N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide
• PubChem CID: 174102048
• Molecular Formula: C42H46Cl2N8O2
• Molecular Weight: 765.79 g/mol
• Exact Mass: 764.31
• IUPAC Name: N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide
• SMILES: CNNC(=NN)c1ccc2c(C)ccc(N3C[C@@H](C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c2c1
• InChI: InChI=1S/C42H46Cl2N8O2/c1-22-11-16-35(33-20-28(12-13-30(22)33)41(47-45)48-46-7)51-21-25(4)52-39-32(14-15-34(43)37(39)36-26(5)49-50(8)27(36)6)31(40(52)42(51)53)10-9-17-54-29-18-23(2)38(44)24(3)19-29/h11-16,18-20,25,46H,9-10,17,21,45H2,1-8H3,(H,47,48)/t25-/m1/s1
• InChIKey: FHEWHXOJUBZRJK-RUZDIDTESA-N
• XLogP: 8.62
• TPSA: 114.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.79
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide?

The IUPAC name of N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide (CID 174102048) is N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide.

What is the SMILES notation for N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide?

The canonical SMILES for N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide is CNNC(=NN)c1ccc2c(C)ccc(N3C[C@@H](C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c2c1.

What is the InChIKey of N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide?

The InChIKey is FHEWHXOJUBZRJK-RUZDIDTESA-N. The full InChI is InChI=1S/C42H46Cl2N8O2/c1-22-11-16-35(33-20-28(12-13-30(22)33)41(47-45)48-46-7)51-21-25(4)52-39-32(14-15-34(43)37(39)36-26(5)49-50(8)27(36)6)31(40(52)42(51)53)10-9-17-54-29-18-23(2)38(44)24(3)19-29/h11-16,18-20,25,46H,9-10,17,21,45H2,1-8H3,(H,47,48)/t25-/m1/s1.

What are the key properties of N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide?

N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide has a molecular weight of 765.79 g/mol, XLogP of 8.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide is sourced from PubChem (CID 174102048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).