7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide

C46H52Cl2N8O3 — CID 160990067

IUPAC7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide
SMILESCc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(CN6CCN(C)CC6)nc5C)c43)C2=O)c2c(c1)cc(C(N)=O)n2C
InChIInChI=1S/C46H52Cl2N8O3/c1-25-18-31-22-37(45(49)57)53(8)42(31)36(19-25)55-23-28(4)56-43-34(33(44(56)46(55)58)10-9-17-59-32-20-26(2)41(48)27(3)21-32)11-12-35(47)40(43)39-29(5)50-38(51-30(39)6)24-54-15-13-52(7)14-16-54/h11-12,18-22,28H,9-10,13-17,23-24H2,1-8H3,(H2,49,57)/t28-/m1/s1
InChIKeyTUMRELGDZWZAKM-MUUNZHRXSA-N
MW835.88 g/mol
LogP8.52
Rot. Bonds10

About 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide

7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide (PubChem CID 160990067) has the molecular formula C46H52Cl2N8O3 and a molecular weight of 835.88 g/mol. Its IUPAC name is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide.

Molecular Properties

Compound Name7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide
PubChem CID160990067
Molecular FormulaC46H52Cl2N8O3
Molecular Weight835.88 g/mol
Exact Mass834.35
IUPAC Name7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide
SMILESCc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(CN6CCN(C)CC6)nc5C)c43)C2=O)c2c(c1)cc(C(N)=O)n2C
InChIInChI=1S/C46H52Cl2N8O3/c1-25-18-31-22-37(45(49)57)53(8)42(31)36(19-25)55-23-28(4)56-43-34(33(44(56)46(55)58)10-9-17-59-32-20-26(2)41(48)27(3)21-32)11-12-35(47)40(43)39-29(5)50-38(51-30(39)6)24-54-15-13-52(7)14-16-54/h11-12,18-22,28H,9-10,13-17,23-24H2,1-8H3,(H2,49,57)/t28-/m1/s1
InChIKeyTUMRELGDZWZAKM-MUUNZHRXSA-N
XLogP8.52
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.88
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide?
The IUPAC name of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide (CID 160990067) is 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide.
What is the SMILES notation for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide?
The canonical SMILES for 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide is Cc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(CN6CCN(C)CC6)nc5C)c43)C2=O)c2c(c1)cc(C(N)=O)n2C.
What is the InChIKey of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide?
The InChIKey is TUMRELGDZWZAKM-MUUNZHRXSA-N. The full InChI is InChI=1S/C46H52Cl2N8O3/c1-25-18-31-22-37(45(49)57)53(8)42(31)36(19-25)55-23-28(4)56-43-34(33(44(56)46(55)58)10-9-17-59-32-20-26(2)41(48)27(3)21-32)11-12-35(47)40(43)39-29(5)50-38(51-30(39)6)24-54-15-13-52(7)14-16-54/h11-12,18-22,28H,9-10,13-17,23-24H2,1-8H3,(H2,49,57)/t28-/m1/s1.
What are the key properties of 7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide?
7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide has a molecular weight of 835.88 g/mol, XLogP of 8.52, 10 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-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1,5-dimethylindole-2-carboxamide is sourced from PubChem (CID 160990067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).