5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C26H27ClN4O2 — CID 166809107

IUPAC5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CNCC1CCC(=O)N1
InChIInChI=1S/C26H27ClN4O2/c1-33-26-23(14-28-13-17-11-12-24(32)30-17)29-15-22(31-26)21-10-4-9-20(25(21)27)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-10,15,17,28H,2,5,7,11-14H2,1H3,(H,30,32)
InChIKeyYJJZXURWHIOBOK-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.33
Rot. Bonds7

About 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166809107) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID166809107
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CNCC1CCC(=O)N1
InChIInChI=1S/C26H27ClN4O2/c1-33-26-23(14-28-13-17-11-12-24(32)30-17)29-15-22(31-26)21-10-4-9-20(25(21)27)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-10,15,17,28H,2,5,7,11-14H2,1H3,(H,30,32)
InChIKeyYJJZXURWHIOBOK-UHFFFAOYSA-N
XLogP4.33
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 166809107) is 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CCC4)c2Cl)cnc1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is YJJZXURWHIOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-33-26-23(14-28-13-17-11-12-24(32)30-17)29-15-22(31-26)21-10-4-9-20(25(21)27)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-10,15,17,28H,2,5,7,11-14H2,1H3,(H,30,32).
What are the key properties of 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 462.98 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166809107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).