3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one

C26H29N5O — CID 123422123

IUPAC3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one
SMILESCCN1CC=C(C2=CN3C(=O)C=C(c4ccc5c(cnn5C)c4)C(C)CC=C3C=N2)CC1
InChIInChI=1S/C26H29N5O/c1-4-30-11-9-19(10-12-30)24-17-31-22(16-27-24)7-5-18(2)23(14-26(31)32)20-6-8-25-21(13-20)15-28-29(25)3/h6-9,13-18H,4-5,10-12H2,1-3H3
InChIKeyUUSLOLIZVMXWIP-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.29
Rot. Bonds3

About 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one

3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one (PubChem CID 123422123) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one
PubChem CID123422123
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one
SMILESCCN1CC=C(C2=CN3C(=O)C=C(c4ccc5c(cnn5C)c4)C(C)CC=C3C=N2)CC1
InChIInChI=1S/C26H29N5O/c1-4-30-11-9-19(10-12-30)24-17-31-22(16-27-24)7-5-18(2)23(14-26(31)32)20-6-8-25-21(13-20)15-28-29(25)3/h6-9,13-18H,4-5,10-12H2,1-3H3
InChIKeyUUSLOLIZVMXWIP-UHFFFAOYSA-N
XLogP4.29
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one?
The IUPAC name of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one (CID 123422123) is 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one.
What is the SMILES notation for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one?
The canonical SMILES for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one is CCN1CC=C(C2=CN3C(=O)C=C(c4ccc5c(cnn5C)c4)C(C)CC=C3C=N2)CC1.
What is the InChIKey of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one?
The InChIKey is UUSLOLIZVMXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-4-30-11-9-19(10-12-30)24-17-31-22(16-27-24)7-5-18(2)23(14-26(31)32)20-6-8-25-21(13-20)15-28-29(25)3/h6-9,13-18H,4-5,10-12H2,1-3H3.
What are the key properties of 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one?
3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one has a molecular weight of 427.55 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one is sourced from PubChem (CID 123422123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).