7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol

C42H48Cl2N8O4 — CID 145364274

About 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol

7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol (PubChem CID 145364274) has the molecular formula C42H48Cl2N8O4 and a molecular weight of 799.80 g/mol. Its IUPAC name is 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol
• PubChem CID: 145364274
• Molecular Formula: C42H48Cl2N8O4
• Molecular Weight: 799.80 g/mol
• Exact Mass: 798.32
• IUPAC Name: 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol
• SMILES: CO.[H]/N=C(/Cn1c(C=O)cc2cccc(N3C[C@@H](C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21)C(N)N
• InChI: InChI=1S/C41H44Cl2N8O3.CH4O/c1-21-15-28(16-22(2)36(21)43)54-14-8-10-29-30-12-13-31(42)35(34-24(4)47-48(6)25(34)5)38(30)51-23(3)18-50(41(53)39(29)51)33-11-7-9-26-17-27(20-52)49(37(26)33)19-32(44)40(45)46;1-2/h7,9,11-13,15-17,20,23,40,44H,8,10,14,18-19,45-46H2,1-6H3;2H,1H3/b44-32-;/t23-;/m1./s1
• InChIKey: IWVDNQQFBWFWGJ-RHEMOEHOSA-N
• XLogP: 7.45
• TPSA: 170.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.80
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol?

The IUPAC name of 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol (CID 145364274) is 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol.

What is the SMILES notation for 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol?

The canonical SMILES for 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol is CO.[H]/N=C(/Cn1c(C=O)cc2cccc(N3C[C@@H](C)n4c(c(CCCOc5cc(C)c(Cl)c(C)c5)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)C3=O)c21)C(N)N.

What is the InChIKey of 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol?

The InChIKey is IWVDNQQFBWFWGJ-RHEMOEHOSA-N. The full InChI is InChI=1S/C41H44Cl2N8O3.CH4O/c1-21-15-28(16-22(2)36(21)43)54-14-8-10-29-30-12-13-31(42)35(34-24(4)47-48(6)25(34)5)38(30)51-23(3)18-50(41(53)39(29)51)33-11-7-9-26-17-27(20-52)49(37(26)33)19-32(44)40(45)46;1-2/h7,9,11-13,15-17,20,23,40,44H,8,10,14,18-19,45-46H2,1-6H3;2H,1H3/b44-32-;/t23-;/m1./s1.

What are the key properties of 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol?

7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol has a molecular weight of 799.80 g/mol, XLogP of 7.45, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(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]-1-(3,3-diamino-2-iminopropyl)indole-2-carbaldehyde;methanol is sourced from PubChem (CID 145364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).