3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide

C45H45Cl2N7O3 — CID 169298773

About 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide

3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide (PubChem CID 169298773) has the molecular formula C45H45Cl2N7O3 and a molecular weight of 802.81 g/mol. Its IUPAC name is 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide
• PubChem CID: 169298773
• Molecular Formula: C45H45Cl2N7O3
• Molecular Weight: 802.81 g/mol
• Exact Mass: 801.30
• IUPAC Name: 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide
• SMILES: Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)c(C(N)=O)n2Cc1ccccn1
• InChI: InChI=1S/C45H45Cl2N7O3/c1-24-13-16-36-34(19-24)41(43(44(48)55)52(36)23-30-11-8-9-17-49-30)53-22-27(4)54-40-33(14-15-35(46)38(40)37-28(5)50-51(7)29(37)6)32(42(54)45(53)56)12-10-18-57-31-20-25(2)39(47)26(3)21-31/h8-9,11,13-17,19-21,27H,10,12,18,22-23H2,1-7H3,(H2,48,55)/t27-/m1/s1
• InChIKey: LNTHBCAVTHHGMQ-HHHXNRCGSA-N
• XLogP: 9.62
• TPSA: 113.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.81
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide?

The IUPAC name of 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide (CID 169298773) is 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide.

What is the SMILES notation for 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide?

The canonical SMILES for 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide is Cc1ccc2c(c1)c(N1C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C1=O)c(C(N)=O)n2Cc1ccccn1.

What is the InChIKey of 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide?

The InChIKey is LNTHBCAVTHHGMQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C45H45Cl2N7O3/c1-24-13-16-36-34(19-24)41(43(44(48)55)52(36)23-30-11-8-9-17-49-30)53-22-27(4)54-40-33(14-15-35(46)38(40)37-28(5)50-51(7)29(37)6)32(42(54)45(53)56)12-10-18-57-31-20-25(2)39(47)26(3)21-31/h8-9,11,13-17,19-21,27H,10,12,18,22-23H2,1-7H3,(H2,48,55)/t27-/m1/s1.

What are the key properties of 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide?

3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide has a molecular weight of 802.81 g/mol, XLogP of 9.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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-1-(pyridin-2-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 169298773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).