[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H29ClN4O3 — CID 11329124

IUPAC[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c(C)nc(-c2ccc(N(C)C)cc2Cl)c1=O
InChIInChI=1S/C26H29ClN4O3/c1-6-31-25(29-23-19-10-8-7-9-17(19)13-22(23)34-16(3)32)15(2)28-24(26(31)33)20-12-11-18(30(4)5)14-21(20)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1
InChIKeyHUUIPJAXVICSJD-XZOQPEGZSA-N
MW481.00 g/mol
LogP4.60
Rot. Bonds6

About [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 11329124) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID11329124
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c(C)nc(-c2ccc(N(C)C)cc2Cl)c1=O
InChIInChI=1S/C26H29ClN4O3/c1-6-31-25(29-23-19-10-8-7-9-17(19)13-22(23)34-16(3)32)15(2)28-24(26(31)33)20-12-11-18(30(4)5)14-21(20)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1
InChIKeyHUUIPJAXVICSJD-XZOQPEGZSA-N
XLogP4.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 11329124) is [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCn1c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c(C)nc(-c2ccc(N(C)C)cc2Cl)c1=O.
What is the InChIKey of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is HUUIPJAXVICSJD-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-6-31-25(29-23-19-10-8-7-9-17(19)13-22(23)34-16(3)32)15(2)28-24(26(31)33)20-12-11-18(30(4)5)14-21(20)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 481.00 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-3-methyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 11329124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).