[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H30N4O4 — CID 11225019

IUPAC[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(OC)nc2C)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H30N4O4/c1-6-20-25(29-23-19-11-9-8-10-17(19)14-21(23)34-16(4)31)30(7-2)26(32)24(28-20)18-12-13-22(33-5)27-15(18)3/h8-13,21,23,29H,6-7,14H2,1-5H3/t21-,23+/m0/s1
InChIKeyHLQZJOIZSGHJQM-JTHBVZDNSA-N
MW462.55 g/mol
LogP3.85
Rot. Bonds7

About [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 11225019) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID11225019
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(OC)nc2C)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H30N4O4/c1-6-20-25(29-23-19-11-9-8-10-17(19)14-21(23)34-16(4)31)30(7-2)26(32)24(28-20)18-12-13-22(33-5)27-15(18)3/h8-13,21,23,29H,6-7,14H2,1-5H3/t21-,23+/m0/s1
InChIKeyHLQZJOIZSGHJQM-JTHBVZDNSA-N
XLogP3.85
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-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-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 11225019) is [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(OC)nc2C)c(=O)n(CC)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is HLQZJOIZSGHJQM-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-6-20-25(29-23-19-11-9-8-10-17(19)14-21(23)34-16(4)31)30(7-2)26(32)24(28-20)18-12-13-22(33-5)27-15(18)3/h8-13,21,23,29H,6-7,14H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 462.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[1,3-diethyl-5-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 11225019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).