2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C22H20ClN5O3 — CID 118726368

IUPAC2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCOn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-14-10-26(13-24-14)19-5-6-20-21(29)25(7-8-27(20)22(19)30)11-15-12-28(31-2)18-4-3-16(23)9-17(15)18/h3-6,9-10,12-13H,7-8,11H2,1-2H3
InChIKeyRTBMKGJLRAAEMT-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.66
Rot. Bonds4

About 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118726368) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118726368
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCOn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-14-10-26(13-24-14)19-5-6-20-21(29)25(7-8-27(20)22(19)30)11-15-12-28(31-2)18-4-3-16(23)9-17(15)18/h3-6,9-10,12-13H,7-8,11H2,1-2H3
InChIKeyRTBMKGJLRAAEMT-UHFFFAOYSA-N
XLogP2.66
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118726368) is 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is RTBMKGJLRAAEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-14-10-26(13-24-14)19-5-6-20-21(29)25(7-8-27(20)22(19)30)11-15-12-28(31-2)18-4-3-16(23)9-17(15)18/h3-6,9-10,12-13H,7-8,11H2,1-2H3.
What are the key properties of 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 437.89 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118726368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).