ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate

C24H30N4O5S — CID 118359524

IUPACethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C
InChIInChI=1S/C24H30N4O5S/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3/h9-12,14,22,29H,6-8,13H2,1-5H3
InChIKeyQXKPGJMQIFYXJL-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate

ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate (PubChem CID 118359524) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate
PubChem CID118359524
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Nameethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C
InChIInChI=1S/C24H30N4O5S/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3/h9-12,14,22,29H,6-8,13H2,1-5H3
InChIKeyQXKPGJMQIFYXJL-UHFFFAOYSA-N
XLogP3.03
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate (CID 118359524) is ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)nc1C.
What is the InChIKey of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate?
The InChIKey is QXKPGJMQIFYXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-6-33-23(30)18-12-25-24(26-15(18)4)28-8-7-27-19-11-21(34(5,31)32)17(13-29)9-16(19)10-20(27)22(28)14(2)3/h9-12,14,22,29H,6-8,13H2,1-5H3.
What are the key properties of ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 118359524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).