5-[[(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]methyl]furan-2-carboxylic acid

C35H36Cl2N4O5 — CID 118394627

IUPAC5-[[(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]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H36Cl2N4O5/c1-18-14-24(15-19(2)31(18)37)45-13-7-8-25-26-10-11-27(36)30(29-21(4)38-39(6)22(29)5)32(26)41-20(3)16-40(34(42)33(25)41)17-23-9-12-28(46-23)35(43)44/h9-12,14-15,20H,7-8,13,16-17H2,1-6H3,(H,43,44)/t20-/m1/s1
InChIKeyIQLKWVVNSXOMHJ-HXUWFJFHSA-N
MW663.60 g/mol
LogP8.10
Rot. Bonds9

About 5-[[(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]methyl]furan-2-carboxylic acid

5-[[(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]methyl]furan-2-carboxylic acid (PubChem CID 118394627) has the molecular formula C35H36Cl2N4O5 and a molecular weight of 663.60 g/mol. Its IUPAC name is 5-[[(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]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(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]methyl]furan-2-carboxylic acid
PubChem CID118394627
Molecular FormulaC35H36Cl2N4O5
Molecular Weight663.60 g/mol
Exact Mass662.21
IUPAC Name5-[[(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]methyl]furan-2-carboxylic acid
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIInChI=1S/C35H36Cl2N4O5/c1-18-14-24(15-19(2)31(18)37)45-13-7-8-25-26-10-11-27(36)30(29-21(4)38-39(6)22(29)5)32(26)41-20(3)16-40(34(42)33(25)41)17-23-9-12-28(46-23)35(43)44/h9-12,14-15,20H,7-8,13,16-17H2,1-6H3,(H,43,44)/t20-/m1/s1
InChIKeyIQLKWVVNSXOMHJ-HXUWFJFHSA-N
XLogP8.10
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[(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]methyl]furan-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(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]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(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]methyl]furan-2-carboxylic acid (CID 118394627) is 5-[[(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]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(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]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(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]methyl]furan-2-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl.
What is the InChIKey of 5-[[(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]methyl]furan-2-carboxylic acid?
The InChIKey is IQLKWVVNSXOMHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C35H36Cl2N4O5/c1-18-14-24(15-19(2)31(18)37)45-13-7-8-25-26-10-11-27(36)30(29-21(4)38-39(6)22(29)5)32(26)41-20(3)16-40(34(42)33(25)41)17-23-9-12-28(46-23)35(43)44/h9-12,14-15,20H,7-8,13,16-17H2,1-6H3,(H,43,44)/t20-/m1/s1.
What are the key properties of 5-[[(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]methyl]furan-2-carboxylic acid?
5-[[(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]methyl]furan-2-carboxylic acid has a molecular weight of 663.60 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(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]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 118394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).