(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one

C24H29BrN6O3 — CID 121460135

IUPAC(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@H]5CN[C@H](C)C(=O)N5C4)nc(Br)c23)c(OC)c1
InChIInChI=1S/C24H29BrN6O3/c1-14-24(32)31-13-16(4-6-17(31)12-27-14)23-29-21(25)20-22(26-8-9-30(20)23)28-11-15-5-7-18(33-2)10-19(15)34-3/h5,7-10,14,16-17,27H,4,6,11-13H2,1-3H3,(H,26,28)/t14-,16-,17+/m1/s1
InChIKeyKPFUSSLFIZGNRR-OIISXLGYSA-N
MW529.44 g/mol
LogP3.19
Rot. Bonds6

About (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one

(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one (PubChem CID 121460135) has the molecular formula C24H29BrN6O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one
PubChem CID121460135
Molecular FormulaC24H29BrN6O3
Molecular Weight529.44 g/mol
Exact Mass528.15
IUPAC Name(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one
SMILESCOc1ccc(CNc2nccn3c([C@@H]4CC[C@H]5CN[C@H](C)C(=O)N5C4)nc(Br)c23)c(OC)c1
InChIInChI=1S/C24H29BrN6O3/c1-14-24(32)31-13-16(4-6-17(31)12-27-14)23-29-21(25)20-22(26-8-9-30(20)23)28-11-15-5-7-18(33-2)10-19(15)34-3/h5,7-10,14,16-17,27H,4,6,11-13H2,1-3H3,(H,26,28)/t14-,16-,17+/m1/s1
InChIKeyKPFUSSLFIZGNRR-OIISXLGYSA-N
XLogP3.19
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 121454947
tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 121456275
benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 90312111
benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
CID 90323761
5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(hydroxymethyl)-5-methylpiperidine-1-carboxylic acid
CID 121455023
tert-butyl (2R,5R)-2-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-[[(2-methoxy-2-oxoethyl)-propan-2-ylamino]methyl]morpholine-4-carboxylate
CID 121457176
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
CID 71227079
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-methoxy-2-pyridinyl)benzamide
CID 71227078
4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
CID 90311635
4-[3-(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]benzamide
CID 122521955
benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 71235541
benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate
CID 121455015

Frequently Asked Questions

What is the IUPAC name of (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one (CID 121460135) is (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one is COc1ccc(CNc2nccn3c([C@@H]4CC[C@H]5CN[C@H](C)C(=O)N5C4)nc(Br)c23)c(OC)c1.
What is the InChIKey of (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one?
The InChIKey is KPFUSSLFIZGNRR-OIISXLGYSA-N. The full InChI is InChI=1S/C24H29BrN6O3/c1-14-24(32)31-13-16(4-6-17(31)12-27-14)23-29-21(25)20-22(26-8-9-30(20)23)28-11-15-5-7-18(33-2)10-19(15)34-3/h5,7-10,14,16-17,27H,4,6,11-13H2,1-3H3,(H,26,28)/t14-,16-,17+/m1/s1.
What are the key properties of (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one?
(3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one has a molecular weight of 529.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,9aS)-7-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-3-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-4-one is sourced from PubChem (CID 121460135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).